SimRNA (c) 2009-2024 Genesilico, ver. 3.33
Replica Exchange Monte Carlo Method is SWITCHED ON
10 replicas were ordered
.reading parameteres
setting random seed = 1
initiating replica nr: 1
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-79af37b2/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-79af37b2/inputs/seq.fa: 1
curr_seq: _UGCGAGAGCG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGCGAGAGCG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 10 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 55
n_atoms_counter: 55
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((....)))_
nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7
nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8
nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 1600000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 0.900
successfully initiated
initiating replica nr: 2
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-79af37b2/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-79af37b2/inputs/seq.fa: 1
curr_seq: _UGCGAGAGCG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGCGAGAGCG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 10 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 55
n_atoms_counter: 55
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((....)))_
nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7
nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8
nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 1600000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 0.950
successfully initiated
initiating replica nr: 3
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-79af37b2/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-79af37b2/inputs/seq.fa: 1
curr_seq: _UGCGAGAGCG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGCGAGAGCG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 10 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 55
n_atoms_counter: 55
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((....)))_
nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7
nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8
nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 1600000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.000
successfully initiated
initiating replica nr: 4
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-79af37b2/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-79af37b2/inputs/seq.fa: 1
curr_seq: _UGCGAGAGCG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGCGAGAGCG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 10 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 55
n_atoms_counter: 55
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((....)))_
nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7
nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8
nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 1600000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.050
successfully initiated
initiating replica nr: 5
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-79af37b2/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-79af37b2/inputs/seq.fa: 1
curr_seq: _UGCGAGAGCG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGCGAGAGCG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 10 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 55
n_atoms_counter: 55
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((....)))_
nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7
nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8
nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 1600000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.100
successfully initiated
initiating replica nr: 6
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-79af37b2/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-79af37b2/inputs/seq.fa: 1
curr_seq: _UGCGAGAGCG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGCGAGAGCG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 10 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 55
n_atoms_counter: 55
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((....)))_
nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7
nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8
nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 1600000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.150
successfully initiated
initiating replica nr: 7
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-79af37b2/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-79af37b2/inputs/seq.fa: 1
curr_seq: _UGCGAGAGCG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGCGAGAGCG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 10 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 55
n_atoms_counter: 55
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((....)))_
nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7
nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8
nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 1600000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.200
successfully initiated
initiating replica nr: 8
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-79af37b2/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-79af37b2/inputs/seq.fa: 1
curr_seq: _UGCGAGAGCG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGCGAGAGCG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 10 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 55
n_atoms_counter: 55
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((....)))_
nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7
nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8
nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 1600000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.250
successfully initiated
initiating replica nr: 9
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-79af37b2/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-79af37b2/inputs/seq.fa: 1
curr_seq: _UGCGAGAGCG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGCGAGAGCG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 10 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 55
n_atoms_counter: 55
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((....)))_
nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7
nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8
nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 1600000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.300
successfully initiated
initiating replica nr: 10
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-79af37b2/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-79af37b2/inputs/seq.fa: 1
curr_seq: _UGCGAGAGCG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGCGAGAGCG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 10 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 55
n_atoms_counter: 55
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((....)))_
nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7
nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8
nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 1600000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.350
successfully initiated
.calculating
program compiled for parallel execution of replicas in Replica Exchange MC method
program can utilize maximum as many CPU cores as replicas, in this case: 10
==================================
temp. level: 1, replica: 1
=====================================
Write number: 1
Temperature: 0.900000
Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.551219 (E_RNA)
where:
Base-Base interactions energy: -0.634
where: short stacking energy: -0.634
Base-Backbone interact. energy: -0.000
local terms energy: -34.916784
where:
bonds (distance) C4'-P energy: -9.716
bonds (distance) P-C4' energy: -9.841
flat angles C4'-P-C4' energy: -7.342
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: 0.381
Dist. restrs. and SS energy: 31.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 1
Temperature: 0.950000
Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.551219 (E_RNA)
where:
Base-Base interactions energy: -0.634
where: short stacking energy: -0.634
Base-Backbone interact. energy: -0.000
local terms energy: -34.916784
where:
bonds (distance) C4'-P energy: -9.716
bonds (distance) P-C4' energy: -9.841
flat angles C4'-P-C4' energy: -7.342
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: 0.381
Dist. restrs. and SS energy: 31.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 1
Temperature: 1.000000
Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.551219 (E_RNA)
where:
Base-Base interactions energy: -0.634
where: short stacking energy: -0.634
Base-Backbone interact. energy: -0.000
local terms energy: -34.916784
where:
bonds (distance) C4'-P energy: -9.716
bonds (distance) P-C4' energy: -9.841
flat angles C4'-P-C4' energy: -7.342
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: 0.381
Dist. restrs. and SS energy: 31.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 1
Temperature: 1.050000
Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.551219 (E_RNA)
where:
Base-Base interactions energy: -0.634
where: short stacking energy: -0.634
Base-Backbone interact. energy: -0.000
local terms energy: -34.916784
where:
bonds (distance) C4'-P energy: -9.716
bonds (distance) P-C4' energy: -9.841
flat angles C4'-P-C4' energy: -7.342
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: 0.381
Dist. restrs. and SS energy: 31.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 1
Temperature: 1.100000
Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.551219 (E_RNA)
where:
Base-Base interactions energy: -0.634
where: short stacking energy: -0.634
Base-Backbone interact. energy: -0.000
local terms energy: -34.916784
where:
bonds (distance) C4'-P energy: -9.716
bonds (distance) P-C4' energy: -9.841
flat angles C4'-P-C4' energy: -7.342
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: 0.381
Dist. restrs. and SS energy: 31.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 1
Temperature: 1.150000
Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.551219 (E_RNA)
where:
Base-Base interactions energy: -0.634
where: short stacking energy: -0.634
Base-Backbone interact. energy: -0.000
local terms energy: -34.916784
where:
bonds (distance) C4'-P energy: -9.716
bonds (distance) P-C4' energy: -9.841
flat angles C4'-P-C4' energy: -7.342
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: 0.381
Dist. restrs. and SS energy: 31.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 1
Temperature: 1.200000
Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.551219 (E_RNA)
where:
Base-Base interactions energy: -0.634
where: short stacking energy: -0.634
Base-Backbone interact. energy: -0.000
local terms energy: -34.916784
where:
bonds (distance) C4'-P energy: -9.716
bonds (distance) P-C4' energy: -9.841
flat angles C4'-P-C4' energy: -7.342
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: 0.381
Dist. restrs. and SS energy: 31.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 1
Temperature: 1.250000
Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.551219 (E_RNA)
where:
Base-Base interactions energy: -0.634
where: short stacking energy: -0.634
Base-Backbone interact. energy: -0.000
local terms energy: -34.916784
where:
bonds (distance) C4'-P energy: -9.716
bonds (distance) P-C4' energy: -9.841
flat angles C4'-P-C4' energy: -7.342
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: 0.381
Dist. restrs. and SS energy: 31.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 1
Temperature: 1.300000
Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.551219 (E_RNA)
where:
Base-Base interactions energy: -0.634
where: short stacking energy: -0.634
Base-Backbone interact. energy: -0.000
local terms energy: -34.916784
where:
bonds (distance) C4'-P energy: -9.716
bonds (distance) P-C4' energy: -9.841
flat angles C4'-P-C4' energy: -7.342
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: 0.381
Dist. restrs. and SS energy: 31.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 1
Temperature: 1.350000
Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.551219 (E_RNA)
where:
Base-Base interactions energy: -0.634
where: short stacking energy: -0.634
Base-Backbone interact. energy: -0.000
local terms energy: -34.916784
where:
bonds (distance) C4'-P energy: -9.716
bonds (distance) P-C4' energy: -9.841
flat angles C4'-P-C4' energy: -7.342
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: 0.381
Dist. restrs. and SS energy: 31.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: -98.487754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.487754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.530574 (E_RNA)
where:
Base-Base interactions energy: -64.664
where: short stacking energy: -33.546
Base-Backbone interact. energy: -0.002
local terms energy: -33.864602
where:
bonds (distance) C4'-P energy: -6.114
bonds (distance) P-C4' energy: -7.094
flat angles C4'-P-C4' energy: -7.612
flat angles P-C4'-P energy: -5.841
tors. eta vs tors. theta energy: -7.204
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 2
Temperature: 0.950000
Total energy: -105.366088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.366088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.391724 (E_RNA)
where:
Base-Base interactions energy: -71.701
where: short stacking energy: -29.662
Base-Backbone interact. energy: -1.501
local terms energy: -32.189380
where:
bonds (distance) C4'-P energy: -8.573
bonds (distance) P-C4' energy: -4.920
flat angles C4'-P-C4' energy: -6.381
flat angles P-C4'-P energy: -4.829
tors. eta vs tors. theta energy: -7.486
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 2
Temperature: 1.000000
Total energy: -105.796749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.796749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.805834 (E_RNA)
where:
Base-Base interactions energy: -72.319
where: short stacking energy: -29.603
Base-Backbone interact. energy: -0.922
local terms energy: -32.564664
where:
bonds (distance) C4'-P energy: -5.295
bonds (distance) P-C4' energy: -8.094
flat angles C4'-P-C4' energy: -8.305
flat angles P-C4'-P energy: -4.304
tors. eta vs tors. theta energy: -6.566
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.050000
Total energy: -107.349034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.349034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.352709 (E_RNA)
where:
Base-Base interactions energy: -71.425
where: short stacking energy: -27.057
Base-Backbone interact. energy: -0.717
local terms energy: -35.210543
where:
bonds (distance) C4'-P energy: -4.178
bonds (distance) P-C4' energy: -9.818
flat angles C4'-P-C4' energy: -6.601
flat angles P-C4'-P energy: -6.702
tors. eta vs tors. theta energy: -7.912
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.100000
Total energy: -77.058912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -77.058912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -77.818915 (E_RNA)
where:
Base-Base interactions energy: -46.862
where: short stacking energy: -17.121
Base-Backbone interact. energy: -0.458
local terms energy: -30.498573
where:
bonds (distance) C4'-P energy: -7.125
bonds (distance) P-C4' energy: -7.137
flat angles C4'-P-C4' energy: -7.875
flat angles P-C4'-P energy: -6.681
tors. eta vs tors. theta energy: -1.682
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 2
Temperature: 1.150000
Total energy: -99.485813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.485813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.650072 (E_RNA)
where:
Base-Base interactions energy: -66.195
where: short stacking energy: -25.582
Base-Backbone interact. energy: -1.070
local terms energy: -32.384662
where:
bonds (distance) C4'-P energy: -7.580
bonds (distance) P-C4' energy: -4.762
flat angles C4'-P-C4' energy: -6.474
flat angles P-C4'-P energy: -6.487
tors. eta vs tors. theta energy: -7.082
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 2
Temperature: 1.200000
Total energy: -93.506375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.506375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.639401 (E_RNA)
where:
Base-Base interactions energy: -60.678
where: short stacking energy: -23.903
Base-Backbone interact. energy: -0.779
local terms energy: -32.182732
where:
bonds (distance) C4'-P energy: -6.379
bonds (distance) P-C4' energy: -8.404
flat angles C4'-P-C4' energy: -5.080
flat angles P-C4'-P energy: -6.597
tors. eta vs tors. theta energy: -5.723
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 2
Temperature: 1.250000
Total energy: -95.398555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.398555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.501307 (E_RNA)
where:
Base-Base interactions energy: -64.352
where: short stacking energy: -27.405
Base-Backbone interact. energy: -0.003
local terms energy: -31.146617
where:
bonds (distance) C4'-P energy: -7.792
bonds (distance) P-C4' energy: -8.376
flat angles C4'-P-C4' energy: -6.560
flat angles P-C4'-P energy: -0.421
tors. eta vs tors. theta energy: -7.999
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 2
Temperature: 1.300000
Total energy: -84.249147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -84.249147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.349478 (E_RNA)
where:
Base-Base interactions energy: -53.111
where: short stacking energy: -24.407
Base-Backbone interact. energy: -0.000
local terms energy: -32.238521
where:
bonds (distance) C4'-P energy: -6.814
bonds (distance) P-C4' energy: -8.640
flat angles C4'-P-C4' energy: -7.930
flat angles P-C4'-P energy: -4.003
tors. eta vs tors. theta energy: -4.852
Dist. restrs. and SS energy: 1.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -84.518795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -84.518795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -84.518795 (E_RNA)
where:
Base-Base interactions energy: -62.422
where: short stacking energy: -25.035
Base-Backbone interact. energy: 1.745
local terms energy: -23.841821
where:
bonds (distance) C4'-P energy: -6.537
bonds (distance) P-C4' energy: -3.588
flat angles C4'-P-C4' energy: -7.137
flat angles P-C4'-P energy: -2.703
tors. eta vs tors. theta energy: -3.877
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -109.571140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.571140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.571140 (E_RNA)
where:
Base-Base interactions energy: -72.172
where: short stacking energy: -29.230
Base-Backbone interact. energy: -1.786
local terms energy: -35.613405
where:
bonds (distance) C4'-P energy: -7.782
bonds (distance) P-C4' energy: -8.600
flat angles C4'-P-C4' energy: -4.175
flat angles P-C4'-P energy: -6.454
tors. eta vs tors. theta energy: -8.602
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 3
Temperature: 0.950000
Total energy: -107.338337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.338337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.489027 (E_RNA)
where:
Base-Base interactions energy: -67.125
where: short stacking energy: -28.050
Base-Backbone interact. energy: -0.960
local terms energy: -39.403357
where:
bonds (distance) C4'-P energy: -8.921
bonds (distance) P-C4' energy: -9.553
flat angles C4'-P-C4' energy: -6.415
flat angles P-C4'-P energy: -7.383
tors. eta vs tors. theta energy: -7.131
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 3
Temperature: 1.000000
Total energy: -112.504383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.504383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.504383 (E_RNA)
where:
Base-Base interactions energy: -73.150
where: short stacking energy: -30.306
Base-Backbone interact. energy: -1.422
local terms energy: -37.932458
where:
bonds (distance) C4'-P energy: -7.684
bonds (distance) P-C4' energy: -8.637
flat angles C4'-P-C4' energy: -7.481
flat angles P-C4'-P energy: -6.205
tors. eta vs tors. theta energy: -7.926
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 3
Temperature: 1.050000
Total energy: -93.531921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.531921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.539456 (E_RNA)
where:
Base-Base interactions energy: -59.206
where: short stacking energy: -22.328
Base-Backbone interact. energy: -0.005
local terms energy: -34.327659
where:
bonds (distance) C4'-P energy: -7.638
bonds (distance) P-C4' energy: -8.189
flat angles C4'-P-C4' energy: -7.012
flat angles P-C4'-P energy: -4.946
tors. eta vs tors. theta energy: -6.542
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 3
Temperature: 1.100000
Total energy: -109.080997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.080997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.080997 (E_RNA)
where:
Base-Base interactions energy: -72.578
where: short stacking energy: -30.167
Base-Backbone interact. energy: -0.846
local terms energy: -35.656915
where:
bonds (distance) C4'-P energy: -6.690
bonds (distance) P-C4' energy: -9.059
flat angles C4'-P-C4' energy: -7.223
flat angles P-C4'-P energy: -5.882
tors. eta vs tors. theta energy: -6.802
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 3
Temperature: 1.150000
Total energy: -100.729184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.729184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.775335 (E_RNA)
where:
Base-Base interactions energy: -69.547
where: short stacking energy: -27.691
Base-Backbone interact. energy: -0.781
local terms energy: -30.447856
where:
bonds (distance) C4'-P energy: -6.036
bonds (distance) P-C4' energy: -6.758
flat angles C4'-P-C4' energy: -6.228
flat angles P-C4'-P energy: -5.283
tors. eta vs tors. theta energy: -6.143
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 3
Temperature: 1.200000
Total energy: -101.889051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.889051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.889051 (E_RNA)
where:
Base-Base interactions energy: -68.605
where: short stacking energy: -28.863
Base-Backbone interact. energy: -0.873
local terms energy: -32.411915
where:
bonds (distance) C4'-P energy: -6.255
bonds (distance) P-C4' energy: -7.079
flat angles C4'-P-C4' energy: -4.759
flat angles P-C4'-P energy: -6.315
tors. eta vs tors. theta energy: -8.003
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 3
Temperature: 1.250000
Total energy: -94.636639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.636639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.667933 (E_RNA)
where:
Base-Base interactions energy: -61.959
where: short stacking energy: -29.106
Base-Backbone interact. energy: -0.624
local terms energy: -32.085000
where:
bonds (distance) C4'-P energy: -7.221
bonds (distance) P-C4' energy: -6.735
flat angles C4'-P-C4' energy: -6.902
flat angles P-C4'-P energy: -2.266
tors. eta vs tors. theta energy: -8.961
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 3
Temperature: 1.300000
Total energy: -87.440096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.440096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.715695 (E_RNA)
where:
Base-Base interactions energy: -54.250
where: short stacking energy: -22.586
Base-Backbone interact. energy: -1.085
local terms energy: -32.381232
where:
bonds (distance) C4'-P energy: -8.404
bonds (distance) P-C4' energy: -7.830
flat angles C4'-P-C4' energy: -5.408
flat angles P-C4'-P energy: -6.289
tors. eta vs tors. theta energy: -4.450
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -83.144360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -83.144360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -83.407150 (E_RNA)
where:
Base-Base interactions energy: -52.757
where: short stacking energy: -21.072
Base-Backbone interact. energy: -0.345
local terms energy: -30.305013
where:
bonds (distance) C4'-P energy: -8.457
bonds (distance) P-C4' energy: -4.403
flat angles C4'-P-C4' energy: -7.692
flat angles P-C4'-P energy: -4.845
tors. eta vs tors. theta energy: -4.907
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -109.073311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.073311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.078905 (E_RNA)
where:
Base-Base interactions energy: -72.152
where: short stacking energy: -30.999
Base-Backbone interact. energy: -1.040
local terms energy: -35.886194
where:
bonds (distance) C4'-P energy: -8.689
bonds (distance) P-C4' energy: -7.492
flat angles C4'-P-C4' energy: -8.196
flat angles P-C4'-P energy: -2.327
tors. eta vs tors. theta energy: -9.182
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 4
Temperature: 0.950000
Total energy: -104.532776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.532776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.583118 (E_RNA)
where:
Base-Base interactions energy: -66.025
where: short stacking energy: -24.636
Base-Backbone interact. energy: -0.016
local terms energy: -38.541871
where:
bonds (distance) C4'-P energy: -8.441
bonds (distance) P-C4' energy: -9.073
flat angles C4'-P-C4' energy: -8.724
flat angles P-C4'-P energy: -6.355
tors. eta vs tors. theta energy: -5.949
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 4
Temperature: 1.000000
Total energy: -99.479710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.479710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.525677 (E_RNA)
where:
Base-Base interactions energy: -67.311
where: short stacking energy: -32.124
Base-Backbone interact. energy: -0.002
local terms energy: -32.212397
where:
bonds (distance) C4'-P energy: -6.503
bonds (distance) P-C4' energy: -5.977
flat angles C4'-P-C4' energy: -7.365
flat angles P-C4'-P energy: -5.337
tors. eta vs tors. theta energy: -7.031
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 4
Temperature: 1.050000
Total energy: -106.756948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.756948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.756948 (E_RNA)
where:
Base-Base interactions energy: -67.536
where: short stacking energy: -25.343
Base-Backbone interact. energy: -1.933
local terms energy: -37.288074
where:
bonds (distance) C4'-P energy: -7.609
bonds (distance) P-C4' energy: -8.048
flat angles C4'-P-C4' energy: -7.817
flat angles P-C4'-P energy: -6.787
tors. eta vs tors. theta energy: -7.028
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 4
Temperature: 1.100000
Total energy: -95.779855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.779855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.120866 (E_RNA)
where:
Base-Base interactions energy: -61.053
where: short stacking energy: -25.759
Base-Backbone interact. energy: -0.855
local terms energy: -34.213022
where:
bonds (distance) C4'-P energy: -7.970
bonds (distance) P-C4' energy: -6.315
flat angles C4'-P-C4' energy: -8.407
flat angles P-C4'-P energy: -5.299
tors. eta vs tors. theta energy: -6.223
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 4
Temperature: 1.150000
Total energy: -103.341444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.341444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.351240 (E_RNA)
where:
Base-Base interactions energy: -73.532
where: short stacking energy: -31.881
Base-Backbone interact. energy: -0.013
local terms energy: -29.805887
where:
bonds (distance) C4'-P energy: -4.971
bonds (distance) P-C4' energy: -6.127
flat angles C4'-P-C4' energy: -7.779
flat angles P-C4'-P energy: -2.672
tors. eta vs tors. theta energy: -8.256
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 4
Temperature: 1.200000
Total energy: -95.507546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.507546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.525423 (E_RNA)
where:
Base-Base interactions energy: -62.155
where: short stacking energy: -20.867
Base-Backbone interact. energy: -0.359
local terms energy: -33.011619
where:
bonds (distance) C4'-P energy: -8.333
bonds (distance) P-C4' energy: -6.619
flat angles C4'-P-C4' energy: -7.918
flat angles P-C4'-P energy: -3.855
tors. eta vs tors. theta energy: -6.287
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 4
Temperature: 1.250000
Total energy: -95.982454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.982454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.023963 (E_RNA)
where:
Base-Base interactions energy: -64.964
where: short stacking energy: -23.597
Base-Backbone interact. energy: -0.173
local terms energy: -30.886695
where:
bonds (distance) C4'-P energy: -6.089
bonds (distance) P-C4' energy: -4.990
flat angles C4'-P-C4' energy: -5.480
flat angles P-C4'-P energy: -7.357
tors. eta vs tors. theta energy: -6.971
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 4
Temperature: 1.300000
Total energy: -94.417406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.417406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.417406 (E_RNA)
where:
Base-Base interactions energy: -59.844
where: short stacking energy: -22.179
Base-Backbone interact. energy: -0.137
local terms energy: -34.436138
where:
bonds (distance) C4'-P energy: -7.695
bonds (distance) P-C4' energy: -6.790
flat angles C4'-P-C4' energy: -7.435
flat angles P-C4'-P energy: -4.248
tors. eta vs tors. theta energy: -8.268
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -85.649969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.649969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.749475 (E_RNA)
where:
Base-Base interactions energy: -57.099
where: short stacking energy: -20.405
Base-Backbone interact. energy: -0.104
local terms energy: -28.546585
where:
bonds (distance) C4'-P energy: -3.337
bonds (distance) P-C4' energy: -8.590
flat angles C4'-P-C4' energy: -6.874
flat angles P-C4'-P energy: -5.020
tors. eta vs tors. theta energy: -4.725
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -106.996690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.996690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.996690 (E_RNA)
where:
Base-Base interactions energy: -69.558
where: short stacking energy: -23.167
Base-Backbone interact. energy: -0.705
local terms energy: -36.733947
where:
bonds (distance) C4'-P energy: -7.766
bonds (distance) P-C4' energy: -8.808
flat angles C4'-P-C4' energy: -6.805
flat angles P-C4'-P energy: -5.285
tors. eta vs tors. theta energy: -8.070
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 5
Temperature: 0.950000
Total energy: -98.139362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.139362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.139362 (E_RNA)
where:
Base-Base interactions energy: -64.783
where: short stacking energy: -28.603
Base-Backbone interact. energy: -0.004
local terms energy: -33.351926
where:
bonds (distance) C4'-P energy: -7.240
bonds (distance) P-C4' energy: -7.262
flat angles C4'-P-C4' energy: -8.151
flat angles P-C4'-P energy: -4.751
tors. eta vs tors. theta energy: -5.947
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 5
Temperature: 1.000000
Total energy: -104.267523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.267523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.341961 (E_RNA)
where:
Base-Base interactions energy: -68.622
where: short stacking energy: -32.500
Base-Backbone interact. energy: -0.033
local terms energy: -35.687246
where:
bonds (distance) C4'-P energy: -7.451
bonds (distance) P-C4' energy: -8.193
flat angles C4'-P-C4' energy: -7.446
flat angles P-C4'-P energy: -5.504
tors. eta vs tors. theta energy: -7.094
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 5
Temperature: 1.050000
Total energy: -102.265071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.265071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.350564 (E_RNA)
where:
Base-Base interactions energy: -72.838
where: short stacking energy: -30.305
Base-Backbone interact. energy: -0.011
local terms energy: -29.501352
where:
bonds (distance) C4'-P energy: -3.411
bonds (distance) P-C4' energy: -5.896
flat angles C4'-P-C4' energy: -8.485
flat angles P-C4'-P energy: -4.101
tors. eta vs tors. theta energy: -7.608
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 5
Temperature: 1.100000
Total energy: -100.572454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.572454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.712803 (E_RNA)
where:
Base-Base interactions energy: -66.162
where: short stacking energy: -31.812
Base-Backbone interact. energy: -0.038
local terms energy: -34.512516
where:
bonds (distance) C4'-P energy: -6.387
bonds (distance) P-C4' energy: -8.436
flat angles C4'-P-C4' energy: -8.652
flat angles P-C4'-P energy: -4.615
tors. eta vs tors. theta energy: -6.423
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 5
Temperature: 1.150000
Total energy: -100.399569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.399569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.399569 (E_RNA)
where:
Base-Base interactions energy: -63.090
where: short stacking energy: -22.644
Base-Backbone interact. energy: -0.915
local terms energy: -36.394526
where:
bonds (distance) C4'-P energy: -8.466
bonds (distance) P-C4' energy: -8.038
flat angles C4'-P-C4' energy: -8.444
flat angles P-C4'-P energy: -3.820
tors. eta vs tors. theta energy: -7.627
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 5
Temperature: 1.200000
Total energy: -101.835231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.835231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.874242 (E_RNA)
where:
Base-Base interactions energy: -68.613
where: short stacking energy: -29.019
Base-Backbone interact. energy: -0.747
local terms energy: -32.514234
where:
bonds (distance) C4'-P energy: -3.299
bonds (distance) P-C4' energy: -8.901
flat angles C4'-P-C4' energy: -5.413
flat angles P-C4'-P energy: -5.186
tors. eta vs tors. theta energy: -9.715
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 5
Temperature: 1.250000
Total energy: -94.497785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.497785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.652563 (E_RNA)
where:
Base-Base interactions energy: -60.710
where: short stacking energy: -27.250
Base-Backbone interact. energy: -0.089
local terms energy: -33.853069
where:
bonds (distance) C4'-P energy: -7.642
bonds (distance) P-C4' energy: -7.883
flat angles C4'-P-C4' energy: -6.648
flat angles P-C4'-P energy: -4.009
tors. eta vs tors. theta energy: -7.671
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 5
Temperature: 1.300000
Total energy: -95.856165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.856165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.957414 (E_RNA)
where:
Base-Base interactions energy: -65.594
where: short stacking energy: -31.314
Base-Backbone interact. energy: -1.632
local terms energy: -28.731398
where:
bonds (distance) C4'-P energy: -4.516
bonds (distance) P-C4' energy: -5.796
flat angles C4'-P-C4' energy: -7.880
flat angles P-C4'-P energy: -2.888
tors. eta vs tors. theta energy: -7.652
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -90.543239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.543239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.724580 (E_RNA)
where:
Base-Base interactions energy: -65.284
where: short stacking energy: -26.349
Base-Backbone interact. energy: 0.277
local terms energy: -25.717234
where:
bonds (distance) C4'-P energy: -5.750
bonds (distance) P-C4' energy: -6.653
flat angles C4'-P-C4' energy: -6.060
flat angles P-C4'-P energy: -1.790
tors. eta vs tors. theta energy: -5.463
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -108.843827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.843827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.843827 (E_RNA)
where:
Base-Base interactions energy: -71.572
where: short stacking energy: -31.673
Base-Backbone interact. energy: -1.054
local terms energy: -36.218073
where:
bonds (distance) C4'-P energy: -7.125
bonds (distance) P-C4' energy: -9.578
flat angles C4'-P-C4' energy: -7.906
flat angles P-C4'-P energy: -4.961
tors. eta vs tors. theta energy: -6.649
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 6
Temperature: 0.950000
Total energy: -96.743871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.743871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.759028 (E_RNA)
where:
Base-Base interactions energy: -63.415
where: short stacking energy: -30.707
Base-Backbone interact. energy: -0.011
local terms energy: -33.333025
where:
bonds (distance) C4'-P energy: -4.512
bonds (distance) P-C4' energy: -7.985
flat angles C4'-P-C4' energy: -7.630
flat angles P-C4'-P energy: -5.842
tors. eta vs tors. theta energy: -7.364
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 6
Temperature: 1.000000
Total energy: -106.295516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.295516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.315499 (E_RNA)
where:
Base-Base interactions energy: -72.555
where: short stacking energy: -29.873
Base-Backbone interact. energy: -0.001
local terms energy: -33.759670
where:
bonds (distance) C4'-P energy: -7.650
bonds (distance) P-C4' energy: -8.193
flat angles C4'-P-C4' energy: -6.109
flat angles P-C4'-P energy: -2.880
tors. eta vs tors. theta energy: -8.928
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 6
Temperature: 1.050000
Total energy: -102.934638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.934638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.969821 (E_RNA)
where:
Base-Base interactions energy: -67.979
where: short stacking energy: -26.456
Base-Backbone interact. energy: -0.401
local terms energy: -34.590179
where:
bonds (distance) C4'-P energy: -7.898
bonds (distance) P-C4' energy: -6.517
flat angles C4'-P-C4' energy: -6.420
flat angles P-C4'-P energy: -5.964
tors. eta vs tors. theta energy: -7.792
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 6
Temperature: 1.100000
Total energy: -96.852754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.852754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.863764 (E_RNA)
where:
Base-Base interactions energy: -62.246
where: short stacking energy: -25.297
Base-Backbone interact. energy: -0.317
local terms energy: -34.300542
where:
bonds (distance) C4'-P energy: -5.943
bonds (distance) P-C4' energy: -9.345
flat angles C4'-P-C4' energy: -7.569
flat angles P-C4'-P energy: -6.518
tors. eta vs tors. theta energy: -4.925
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 6
Temperature: 1.150000
Total energy: -102.089113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.089113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.089113 (E_RNA)
where:
Base-Base interactions energy: -68.836
where: short stacking energy: -28.498
Base-Backbone interact. energy: -1.910
local terms energy: -31.343059
where:
bonds (distance) C4'-P energy: -4.198
bonds (distance) P-C4' energy: -9.094
flat angles C4'-P-C4' energy: -7.190
flat angles P-C4'-P energy: -4.570
tors. eta vs tors. theta energy: -6.291
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 6
Temperature: 1.200000
Total energy: -97.573501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.573501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.591799 (E_RNA)
where:
Base-Base interactions energy: -60.605
where: short stacking energy: -21.931
Base-Backbone interact. energy: -0.641
local terms energy: -36.345508
where:
bonds (distance) C4'-P energy: -6.520
bonds (distance) P-C4' energy: -9.352
flat angles C4'-P-C4' energy: -7.366
flat angles P-C4'-P energy: -6.791
tors. eta vs tors. theta energy: -6.316
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 6
Temperature: 1.250000
Total energy: -93.949591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.949591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.027263 (E_RNA)
where:
Base-Base interactions energy: -63.646
where: short stacking energy: -25.649
Base-Backbone interact. energy: -0.718
local terms energy: -29.663542
where:
bonds (distance) C4'-P energy: -7.215
bonds (distance) P-C4' energy: -7.026
flat angles C4'-P-C4' energy: -8.448
flat angles P-C4'-P energy: -3.202
tors. eta vs tors. theta energy: -3.773
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 6
Temperature: 1.300000
Total energy: -79.966182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -79.966182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -79.988348 (E_RNA)
where:
Base-Base interactions energy: -58.086
where: short stacking energy: -21.182
Base-Backbone interact. energy: -0.344
local terms energy: -21.558892
where:
bonds (distance) C4'-P energy: -2.662
bonds (distance) P-C4' energy: -7.033
flat angles C4'-P-C4' energy: -5.782
flat angles P-C4'-P energy: -1.028
tors. eta vs tors. theta energy: -5.053
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -91.377122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.377122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.391801 (E_RNA)
where:
Base-Base interactions energy: -58.560
where: short stacking energy: -21.639
Base-Backbone interact. energy: -0.529
local terms energy: -32.302900
where:
bonds (distance) C4'-P energy: -4.098
bonds (distance) P-C4' energy: -9.094
flat angles C4'-P-C4' energy: -6.103
flat angles P-C4'-P energy: -5.701
tors. eta vs tors. theta energy: -7.307
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -109.394875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.394875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.403776 (E_RNA)
where:
Base-Base interactions energy: -71.061
where: short stacking energy: -27.802
Base-Backbone interact. energy: -1.638
local terms energy: -36.705088
where:
bonds (distance) C4'-P energy: -8.156
bonds (distance) P-C4' energy: -7.072
flat angles C4'-P-C4' energy: -7.705
flat angles P-C4'-P energy: -5.601
tors. eta vs tors. theta energy: -8.172
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 7
Temperature: 0.950000
Total energy: -104.317725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.317725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.317725 (E_RNA)
where:
Base-Base interactions energy: -67.385
where: short stacking energy: -27.266
Base-Backbone interact. energy: -0.190
local terms energy: -36.742519
where:
bonds (distance) C4'-P energy: -8.147
bonds (distance) P-C4' energy: -8.565
flat angles C4'-P-C4' energy: -7.985
flat angles P-C4'-P energy: -3.917
tors. eta vs tors. theta energy: -8.127
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 7
Temperature: 1.000000
Total energy: -96.977598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.977598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.046330 (E_RNA)
where:
Base-Base interactions energy: -61.601
where: short stacking energy: -30.051
Base-Backbone interact. energy: -0.008
local terms energy: -35.437793
where:
bonds (distance) C4'-P energy: -8.059
bonds (distance) P-C4' energy: -9.120
flat angles C4'-P-C4' energy: -6.189
flat angles P-C4'-P energy: -6.741
tors. eta vs tors. theta energy: -5.328
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 7
Temperature: 1.050000
Total energy: -101.558083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.558083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.558083 (E_RNA)
where:
Base-Base interactions energy: -71.507
where: short stacking energy: -28.565
Base-Backbone interact. energy: 0.782
local terms energy: -30.833228
where:
bonds (distance) C4'-P energy: -7.816
bonds (distance) P-C4' energy: -9.345
flat angles C4'-P-C4' energy: -4.704
flat angles P-C4'-P energy: -2.451
tors. eta vs tors. theta energy: -6.518
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 7
Temperature: 1.100000
Total energy: -102.559373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.559373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.602295 (E_RNA)
where:
Base-Base interactions energy: -67.036
where: short stacking energy: -26.935
Base-Backbone interact. energy: -0.093
local terms energy: -35.472979
where:
bonds (distance) C4'-P energy: -8.209
bonds (distance) P-C4' energy: -8.848
flat angles C4'-P-C4' energy: -6.957
flat angles P-C4'-P energy: -4.328
tors. eta vs tors. theta energy: -7.131
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 7
Temperature: 1.150000
Total energy: -99.938737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.938737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.957899 (E_RNA)
where:
Base-Base interactions energy: -66.678
where: short stacking energy: -27.002
Base-Backbone interact. energy: -1.362
local terms energy: -31.918478
where:
bonds (distance) C4'-P energy: -5.875
bonds (distance) P-C4' energy: -7.072
flat angles C4'-P-C4' energy: -7.694
flat angles P-C4'-P energy: -5.793
tors. eta vs tors. theta energy: -5.485
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 7
Temperature: 1.200000
Total energy: -90.669506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.669506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.669506 (E_RNA)
where:
Base-Base interactions energy: -59.401
where: short stacking energy: -25.176
Base-Backbone interact. energy: -0.022
local terms energy: -31.246743
where:
bonds (distance) C4'-P energy: -6.051
bonds (distance) P-C4' energy: -6.618
flat angles C4'-P-C4' energy: -6.885
flat angles P-C4'-P energy: -6.695
tors. eta vs tors. theta energy: -4.997
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 7
Temperature: 1.250000
Total energy: -94.136533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.136533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.144610 (E_RNA)
where:
Base-Base interactions energy: -58.682
where: short stacking energy: -24.724
Base-Backbone interact. energy: -0.825
local terms energy: -34.637667
where:
bonds (distance) C4'-P energy: -6.400
bonds (distance) P-C4' energy: -7.760
flat angles C4'-P-C4' energy: -8.972
flat angles P-C4'-P energy: -4.094
tors. eta vs tors. theta energy: -7.412
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 7
Temperature: 1.300000
Total energy: -81.923254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -81.923254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -81.974932 (E_RNA)
where:
Base-Base interactions energy: -54.864
where: short stacking energy: -21.345
Base-Backbone interact. energy: -0.060
local terms energy: -27.050242
where:
bonds (distance) C4'-P energy: -3.601
bonds (distance) P-C4' energy: -8.193
flat angles C4'-P-C4' energy: -5.316
flat angles P-C4'-P energy: -6.534
tors. eta vs tors. theta energy: -3.406
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -98.645063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.645063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.652251 (E_RNA)
where:
Base-Base interactions energy: -59.198
where: short stacking energy: -19.323
Base-Backbone interact. energy: -0.575
local terms energy: -38.880201
where:
bonds (distance) C4'-P energy: -8.503
bonds (distance) P-C4' energy: -7.506
flat angles C4'-P-C4' energy: -8.022
flat angles P-C4'-P energy: -6.158
tors. eta vs tors. theta energy: -8.692
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -108.844521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.844521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.844521 (E_RNA)
where:
Base-Base interactions energy: -72.931
where: short stacking energy: -31.370
Base-Backbone interact. energy: -0.157
local terms energy: -35.756442
where:
bonds (distance) C4'-P energy: -6.102
bonds (distance) P-C4' energy: -8.625
flat angles C4'-P-C4' energy: -4.305
flat angles P-C4'-P energy: -6.752
tors. eta vs tors. theta energy: -9.972
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 8
Temperature: 0.950000
Total energy: -106.843287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.843287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.853901 (E_RNA)
where:
Base-Base interactions energy: -71.602
where: short stacking energy: -30.885
Base-Backbone interact. energy: -1.242
local terms energy: -34.009464
where:
bonds (distance) C4'-P energy: -7.782
bonds (distance) P-C4' energy: -8.619
flat angles C4'-P-C4' energy: -7.626
flat angles P-C4'-P energy: -3.995
tors. eta vs tors. theta energy: -5.988
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 8
Temperature: 1.000000
Total energy: -107.614855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.614855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.614855 (E_RNA)
where:
Base-Base interactions energy: -68.381
where: short stacking energy: -29.991
Base-Backbone interact. energy: -1.441
local terms energy: -37.793075
where:
bonds (distance) C4'-P energy: -8.350
bonds (distance) P-C4' energy: -6.558
flat angles C4'-P-C4' energy: -7.787
flat angles P-C4'-P energy: -6.818
tors. eta vs tors. theta energy: -8.280
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 8
Temperature: 1.050000
Total energy: -97.589649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.589649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.665223 (E_RNA)
where:
Base-Base interactions energy: -61.389
where: short stacking energy: -31.434
Base-Backbone interact. energy: -0.017
local terms energy: -36.258594
where:
bonds (distance) C4'-P energy: -7.303
bonds (distance) P-C4' energy: -8.404
flat angles C4'-P-C4' energy: -6.601
flat angles P-C4'-P energy: -6.960
tors. eta vs tors. theta energy: -6.991
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 8
Temperature: 1.100000
Total energy: -94.328552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.328552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.330695 (E_RNA)
where:
Base-Base interactions energy: -61.757
where: short stacking energy: -27.476
Base-Backbone interact. energy: -1.288
local terms energy: -31.285449
where:
bonds (distance) C4'-P energy: -3.292
bonds (distance) P-C4' energy: -5.664
flat angles C4'-P-C4' energy: -6.683
flat angles P-C4'-P energy: -6.278
tors. eta vs tors. theta energy: -9.369
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 8
Temperature: 1.150000
Total energy: -99.631337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.631337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.700566 (E_RNA)
where:
Base-Base interactions energy: -66.215
where: short stacking energy: -25.224
Base-Backbone interact. energy: -0.087
local terms energy: -33.398795
where:
bonds (distance) C4'-P energy: -6.229
bonds (distance) P-C4' energy: -8.774
flat angles C4'-P-C4' energy: -6.690
flat angles P-C4'-P energy: -4.591
tors. eta vs tors. theta energy: -7.115
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 8
Temperature: 1.200000
Total energy: -101.547337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.547337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.582695 (E_RNA)
where:
Base-Base interactions energy: -68.988
where: short stacking energy: -30.006
Base-Backbone interact. energy: -1.463
local terms energy: -31.132579
where:
bonds (distance) C4'-P energy: -8.255
bonds (distance) P-C4' energy: -7.128
flat angles C4'-P-C4' energy: -4.511
flat angles P-C4'-P energy: -4.020
tors. eta vs tors. theta energy: -7.219
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 8
Temperature: 1.250000
Total energy: -99.109989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.109989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.295554 (E_RNA)
where:
Base-Base interactions energy: -62.843
where: short stacking energy: -25.760
Base-Backbone interact. energy: -1.558
local terms energy: -34.895044
where:
bonds (distance) C4'-P energy: -8.031
bonds (distance) P-C4' energy: -8.833
flat angles C4'-P-C4' energy: -6.777
flat angles P-C4'-P energy: -4.957
tors. eta vs tors. theta energy: -6.296
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 8
Temperature: 1.300000
Total energy: -94.487479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.487479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.487479 (E_RNA)
where:
Base-Base interactions energy: -62.304
where: short stacking energy: -24.590
Base-Backbone interact. energy: -0.082
local terms energy: -32.101251
where:
bonds (distance) C4'-P energy: -7.588
bonds (distance) P-C4' energy: -7.587
flat angles C4'-P-C4' energy: -7.338
flat angles P-C4'-P energy: -4.031
tors. eta vs tors. theta energy: -5.557
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -90.033530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.033530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.155616 (E_RNA)
where:
Base-Base interactions energy: -59.632
where: short stacking energy: -19.149
Base-Backbone interact. energy: -0.322
local terms energy: -30.201910
where:
bonds (distance) C4'-P energy: -4.856
bonds (distance) P-C4' energy: -6.131
flat angles C4'-P-C4' energy: -6.015
flat angles P-C4'-P energy: -5.387
tors. eta vs tors. theta energy: -7.813
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -108.346001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.346001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.346001 (E_RNA)
where:
Base-Base interactions energy: -71.364
where: short stacking energy: -29.379
Base-Backbone interact. energy: -0.864
local terms energy: -36.117942
where:
bonds (distance) C4'-P energy: -7.613
bonds (distance) P-C4' energy: -8.668
flat angles C4'-P-C4' energy: -6.566
flat angles P-C4'-P energy: -6.173
tors. eta vs tors. theta energy: -7.098
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 9
Temperature: 0.950000
Total energy: -105.420177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.420177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.455358 (E_RNA)
where:
Base-Base interactions energy: -70.056
where: short stacking energy: -29.846
Base-Backbone interact. energy: -2.490
local terms energy: -32.909023
where:
bonds (distance) C4'-P energy: -5.501
bonds (distance) P-C4' energy: -9.317
flat angles C4'-P-C4' energy: -5.427
flat angles P-C4'-P energy: -4.360
tors. eta vs tors. theta energy: -8.305
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 9
Temperature: 1.000000
Total energy: -103.578755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.578755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.655533 (E_RNA)
where:
Base-Base interactions energy: -72.159
where: short stacking energy: -30.519
Base-Backbone interact. energy: -0.321
local terms energy: -31.175674
where:
bonds (distance) C4'-P energy: -7.774
bonds (distance) P-C4' energy: -6.379
flat angles C4'-P-C4' energy: -6.392
flat angles P-C4'-P energy: -4.371
tors. eta vs tors. theta energy: -6.259
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 9
Temperature: 1.050000
Total energy: -100.229948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.229948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.331275 (E_RNA)
where:
Base-Base interactions energy: -66.139
where: short stacking energy: -25.573
Base-Backbone interact. energy: -0.533
local terms energy: -33.658757
where:
bonds (distance) C4'-P energy: -5.749
bonds (distance) P-C4' energy: -8.870
flat angles C4'-P-C4' energy: -5.712
flat angles P-C4'-P energy: -5.193
tors. eta vs tors. theta energy: -8.134
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 9
Temperature: 1.100000
Total energy: -97.604938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.604938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.884729 (E_RNA)
where:
Base-Base interactions energy: -59.172
where: short stacking energy: -28.268
Base-Backbone interact. energy: -0.002
local terms energy: -38.709958
where:
bonds (distance) C4'-P energy: -7.170
bonds (distance) P-C4' energy: -9.581
flat angles C4'-P-C4' energy: -7.269
flat angles P-C4'-P energy: -6.715
tors. eta vs tors. theta energy: -7.975
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 9
Temperature: 1.150000
Total energy: -99.865360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.865360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.032662 (E_RNA)
where:
Base-Base interactions energy: -60.970
where: short stacking energy: -25.627
Base-Backbone interact. energy: -0.994
local terms energy: -38.068748
where:
bonds (distance) C4'-P energy: -7.994
bonds (distance) P-C4' energy: -9.091
flat angles C4'-P-C4' energy: -8.619
flat angles P-C4'-P energy: -4.249
tors. eta vs tors. theta energy: -8.116
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 9
Temperature: 1.200000
Total energy: -98.387661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.387661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.387661 (E_RNA)
where:
Base-Base interactions energy: -63.556
where: short stacking energy: -24.991
Base-Backbone interact. energy: -0.419
local terms energy: -34.412311
where:
bonds (distance) C4'-P energy: -6.934
bonds (distance) P-C4' energy: -7.870
flat angles C4'-P-C4' energy: -8.747
flat angles P-C4'-P energy: -4.052
tors. eta vs tors. theta energy: -6.810
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 9
Temperature: 1.250000
Total energy: -107.521754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.521754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.596500 (E_RNA)
where:
Base-Base interactions energy: -69.605
where: short stacking energy: -26.598
Base-Backbone interact. energy: -0.302
local terms energy: -37.689120
where:
bonds (distance) C4'-P energy: -8.387
bonds (distance) P-C4' energy: -8.658
flat angles C4'-P-C4' energy: -9.067
flat angles P-C4'-P energy: -5.128
tors. eta vs tors. theta energy: -6.448
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 9
Temperature: 1.300000
Total energy: -93.722153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.722153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.862832 (E_RNA)
where:
Base-Base interactions energy: -60.116
where: short stacking energy: -27.130
Base-Backbone interact. energy: -0.000
local terms energy: -33.746639
where:
bonds (distance) C4'-P energy: -8.371
bonds (distance) P-C4' energy: -5.705
flat angles C4'-P-C4' energy: -6.176
flat angles P-C4'-P energy: -4.866
tors. eta vs tors. theta energy: -8.629
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -91.898340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.898340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.898340 (E_RNA)
where:
Base-Base interactions energy: -62.727
where: short stacking energy: -23.479
Base-Backbone interact. energy: -0.099
local terms energy: -29.072730
where:
bonds (distance) C4'-P energy: -7.873
bonds (distance) P-C4' energy: -5.407
flat angles C4'-P-C4' energy: -6.241
flat angles P-C4'-P energy: -4.097
tors. eta vs tors. theta energy: -5.454
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -107.533121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.533121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.533121 (E_RNA)
where:
Base-Base interactions energy: -70.132
where: short stacking energy: -27.752
Base-Backbone interact. energy: -0.099
local terms energy: -37.302191
where:
bonds (distance) C4'-P energy: -8.209
bonds (distance) P-C4' energy: -9.821
flat angles C4'-P-C4' energy: -6.484
flat angles P-C4'-P energy: -4.257
tors. eta vs tors. theta energy: -8.531
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 10
Temperature: 0.950000
Total energy: -102.063655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.063655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.119021 (E_RNA)
where:
Base-Base interactions energy: -70.903
where: short stacking energy: -25.513
Base-Backbone interact. energy: -0.216
local terms energy: -31.000618
where:
bonds (distance) C4'-P energy: -7.232
bonds (distance) P-C4' energy: -8.612
flat angles C4'-P-C4' energy: -5.859
flat angles P-C4'-P energy: -5.297
tors. eta vs tors. theta energy: -4.001
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 10
Temperature: 1.000000
Total energy: -106.975553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.975553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.992116 (E_RNA)
where:
Base-Base interactions energy: -70.886
where: short stacking energy: -28.064
Base-Backbone interact. energy: -1.726
local terms energy: -34.379756
where:
bonds (distance) C4'-P energy: -7.216
bonds (distance) P-C4' energy: -6.854
flat angles C4'-P-C4' energy: -8.070
flat angles P-C4'-P energy: -4.869
tors. eta vs tors. theta energy: -7.370
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 10
Temperature: 1.050000
Total energy: -106.803636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.803636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.833664 (E_RNA)
where:
Base-Base interactions energy: -71.453
where: short stacking energy: -29.901
Base-Backbone interact. energy: -0.003
local terms energy: -35.377724
where:
bonds (distance) C4'-P energy: -8.147
bonds (distance) P-C4' energy: -7.358
flat angles C4'-P-C4' energy: -7.139
flat angles P-C4'-P energy: -6.046
tors. eta vs tors. theta energy: -6.687
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 10
Temperature: 1.100000
Total energy: -97.662743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.662743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.687684 (E_RNA)
where:
Base-Base interactions energy: -63.741
where: short stacking energy: -23.735
Base-Backbone interact. energy: -0.834
local terms energy: -33.112492
where:
bonds (distance) C4'-P energy: -7.678
bonds (distance) P-C4' energy: -7.524
flat angles C4'-P-C4' energy: -7.760
flat angles P-C4'-P energy: -5.166
tors. eta vs tors. theta energy: -4.985
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 10
Temperature: 1.150000
Total energy: -88.073623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.073623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.345542 (E_RNA)
where:
Base-Base interactions energy: -56.636
where: short stacking energy: -29.112
Base-Backbone interact. energy: -0.009
local terms energy: -31.700672
where:
bonds (distance) C4'-P energy: -7.738
bonds (distance) P-C4' energy: -5.873
flat angles C4'-P-C4' energy: -9.057
flat angles P-C4'-P energy: -2.334
tors. eta vs tors. theta energy: -6.700
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 10
Temperature: 1.200000
Total energy: -100.060543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.060543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.061517 (E_RNA)
where:
Base-Base interactions energy: -69.910
where: short stacking energy: -29.746
Base-Backbone interact. energy: -0.000
local terms energy: -30.151004
where:
bonds (distance) C4'-P energy: -4.726
bonds (distance) P-C4' energy: -7.196
flat angles C4'-P-C4' energy: -6.059
flat angles P-C4'-P energy: -4.217
tors. eta vs tors. theta energy: -7.954
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 10
Temperature: 1.250000
Total energy: -107.243400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.243400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.243400 (E_RNA)
where:
Base-Base interactions energy: -68.540
where: short stacking energy: -29.899
Base-Backbone interact. energy: -1.447
local terms energy: -37.256302
where:
bonds (distance) C4'-P energy: -7.373
bonds (distance) P-C4' energy: -6.578
flat angles C4'-P-C4' energy: -7.967
flat angles P-C4'-P energy: -7.073
tors. eta vs tors. theta energy: -8.266
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 10
Temperature: 1.300000
Total energy: -88.827422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.827422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.205752 (E_RNA)
where:
Base-Base interactions energy: -55.789
where: short stacking energy: -21.762
Base-Backbone interact. energy: -1.067
local terms energy: -32.349325
where:
bonds (distance) C4'-P energy: -5.571
bonds (distance) P-C4' energy: -7.947
flat angles C4'-P-C4' energy: -6.928
flat angles P-C4'-P energy: -6.353
tors. eta vs tors. theta energy: -5.550
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -90.125149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.125149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.176200 (E_RNA)
where:
Base-Base interactions energy: -62.128
where: short stacking energy: -24.065
Base-Backbone interact. energy: 0.016
local terms energy: -28.064183
where:
bonds (distance) C4'-P energy: -5.430
bonds (distance) P-C4' energy: -5.985
flat angles C4'-P-C4' energy: -4.753
flat angles P-C4'-P energy: -5.440
tors. eta vs tors. theta energy: -6.455
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -109.308817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.308817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.346610 (E_RNA)
where:
Base-Base interactions energy: -71.747
where: short stacking energy: -30.636
Base-Backbone interact. energy: -1.426
local terms energy: -36.173889
where:
bonds (distance) C4'-P energy: -7.800
bonds (distance) P-C4' energy: -7.809
flat angles C4'-P-C4' energy: -7.212
flat angles P-C4'-P energy: -4.967
tors. eta vs tors. theta energy: -8.387
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 11
Temperature: 0.950000
Total energy: -107.755253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.755253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.955064 (E_RNA)
where:
Base-Base interactions energy: -71.095
where: short stacking energy: -26.127
Base-Backbone interact. energy: -0.592
local terms energy: -36.268124
where:
bonds (distance) C4'-P energy: -7.738
bonds (distance) P-C4' energy: -6.262
flat angles C4'-P-C4' energy: -7.041
flat angles P-C4'-P energy: -6.014
tors. eta vs tors. theta energy: -9.213
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 11
Temperature: 1.000000
Total energy: -101.501586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.501586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.810047 (E_RNA)
where:
Base-Base interactions energy: -68.456
where: short stacking energy: -30.686
Base-Backbone interact. energy: -0.018
local terms energy: -33.335790
where:
bonds (distance) C4'-P energy: -5.796
bonds (distance) P-C4' energy: -7.573
flat angles C4'-P-C4' energy: -6.885
flat angles P-C4'-P energy: -4.815
tors. eta vs tors. theta energy: -8.268
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 11
Temperature: 1.050000
Total energy: -103.938435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.938435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.987295 (E_RNA)
where:
Base-Base interactions energy: -67.673
where: short stacking energy: -27.920
Base-Backbone interact. energy: -0.977
local terms energy: -35.336712
where:
bonds (distance) C4'-P energy: -6.826
bonds (distance) P-C4' energy: -8.322
flat angles C4'-P-C4' energy: -6.580
flat angles P-C4'-P energy: -6.007
tors. eta vs tors. theta energy: -7.601
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 11
Temperature: 1.100000
Total energy: -101.941833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.941833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.981956 (E_RNA)
where:
Base-Base interactions energy: -62.710
where: short stacking energy: -22.462
Base-Backbone interact. energy: -1.405
local terms energy: -37.866104
where:
bonds (distance) C4'-P energy: -8.404
bonds (distance) P-C4' energy: -8.637
flat angles C4'-P-C4' energy: -7.972
flat angles P-C4'-P energy: -5.845
tors. eta vs tors. theta energy: -7.008
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 11
Temperature: 1.150000
Total energy: -98.211926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.211926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.212160 (E_RNA)
where:
Base-Base interactions energy: -62.364
where: short stacking energy: -19.489
Base-Backbone interact. energy: -0.549
local terms energy: -35.299587
where:
bonds (distance) C4'-P energy: -8.192
bonds (distance) P-C4' energy: -8.122
flat angles C4'-P-C4' energy: -8.663
flat angles P-C4'-P energy: -3.366
tors. eta vs tors. theta energy: -6.956
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 11
Temperature: 1.200000
Total energy: -93.400730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.400730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.405591 (E_RNA)
where:
Base-Base interactions energy: -59.613
where: short stacking energy: -29.207
Base-Backbone interact. energy: -0.000
local terms energy: -33.792580
where:
bonds (distance) C4'-P energy: -8.031
bonds (distance) P-C4' energy: -6.833
flat angles C4'-P-C4' energy: -7.484
flat angles P-C4'-P energy: -5.264
tors. eta vs tors. theta energy: -6.180
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 11
Temperature: 1.250000
Total energy: -102.917387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.917387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.917387 (E_RNA)
where:
Base-Base interactions energy: -71.481
where: short stacking energy: -31.021
Base-Backbone interact. energy: -0.471
local terms energy: -30.965073
where:
bonds (distance) C4'-P energy: -4.620
bonds (distance) P-C4' energy: -6.650
flat angles C4'-P-C4' energy: -7.483
flat angles P-C4'-P energy: -5.713
tors. eta vs tors. theta energy: -6.498
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 11
Temperature: 1.300000
Total energy: -91.116414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.116414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.172301 (E_RNA)
where:
Base-Base interactions energy: -58.390
where: short stacking energy: -26.707
Base-Backbone interact. energy: -0.001
local terms energy: -32.781677
where:
bonds (distance) C4'-P energy: -5.269
bonds (distance) P-C4' energy: -7.293
flat angles C4'-P-C4' energy: -7.575
flat angles P-C4'-P energy: -4.602
tors. eta vs tors. theta energy: -8.042
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -92.955596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.955596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.225571 (E_RNA)
where:
Base-Base interactions energy: -59.385
where: short stacking energy: -25.775
Base-Backbone interact. energy: -0.079
local terms energy: -33.760956
where:
bonds (distance) C4'-P energy: -7.402
bonds (distance) P-C4' energy: -6.348
flat angles C4'-P-C4' energy: -8.636
flat angles P-C4'-P energy: -5.033
tors. eta vs tors. theta energy: -6.342
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -102.036392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.036392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.036392 (E_RNA)
where:
Base-Base interactions energy: -68.123
where: short stacking energy: -26.955
Base-Backbone interact. energy: -0.273
local terms energy: -33.640328
where:
bonds (distance) C4'-P energy: -8.644
bonds (distance) P-C4' energy: -7.742
flat angles C4'-P-C4' energy: -7.928
flat angles P-C4'-P energy: -2.871
tors. eta vs tors. theta energy: -6.455
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 12
Temperature: 0.950000
Total energy: -105.110384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.110384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.121292 (E_RNA)
where:
Base-Base interactions energy: -67.461
where: short stacking energy: -27.639
Base-Backbone interact. energy: -0.500
local terms energy: -37.160745
where:
bonds (distance) C4'-P energy: -8.673
bonds (distance) P-C4' energy: -8.876
flat angles C4'-P-C4' energy: -7.808
flat angles P-C4'-P energy: -2.925
tors. eta vs tors. theta energy: -8.879
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 12
Temperature: 1.000000
Total energy: -105.446400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.446400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.449570 (E_RNA)
where:
Base-Base interactions energy: -68.706
where: short stacking energy: -32.004
Base-Backbone interact. energy: -0.005
local terms energy: -36.738557
where:
bonds (distance) C4'-P energy: -5.854
bonds (distance) P-C4' energy: -8.771
flat angles C4'-P-C4' energy: -7.913
flat angles P-C4'-P energy: -5.802
tors. eta vs tors. theta energy: -8.400
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 12
Temperature: 1.050000
Total energy: -99.442123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.442123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.455940 (E_RNA)
where:
Base-Base interactions energy: -65.552
where: short stacking energy: -27.679
Base-Backbone interact. energy: -0.009
local terms energy: -33.894480
where:
bonds (distance) C4'-P energy: -7.523
bonds (distance) P-C4' energy: -7.692
flat angles C4'-P-C4' energy: -7.411
flat angles P-C4'-P energy: -4.542
tors. eta vs tors. theta energy: -6.726
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 12
Temperature: 1.100000
Total energy: -105.272504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.272504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.272504 (E_RNA)
where:
Base-Base interactions energy: -73.553
where: short stacking energy: -30.795
Base-Backbone interact. energy: -0.001
local terms energy: -31.718022
where:
bonds (distance) C4'-P energy: -7.960
bonds (distance) P-C4' energy: -9.317
flat angles C4'-P-C4' energy: -6.005
flat angles P-C4'-P energy: -3.432
tors. eta vs tors. theta energy: -5.004
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 12
Temperature: 1.150000
Total energy: -104.163477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.163477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.163477 (E_RNA)
where:
Base-Base interactions energy: -66.795
where: short stacking energy: -30.213
Base-Backbone interact. energy: -0.040
local terms energy: -37.327903
where:
bonds (distance) C4'-P energy: -7.082
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -6.765
flat angles P-C4'-P energy: -5.401
tors. eta vs tors. theta energy: -8.991
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 12
Temperature: 1.200000
Total energy: -96.826042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.826042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.829730 (E_RNA)
where:
Base-Base interactions energy: -63.935
where: short stacking energy: -25.378
Base-Backbone interact. energy: -2.039
local terms energy: -30.855670
where:
bonds (distance) C4'-P energy: -6.521
bonds (distance) P-C4' energy: -7.554
flat angles C4'-P-C4' energy: -6.577
flat angles P-C4'-P energy: -1.873
tors. eta vs tors. theta energy: -8.330
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 12
Temperature: 1.250000
Total energy: -95.822874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.822874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.856004 (E_RNA)
where:
Base-Base interactions energy: -66.082
where: short stacking energy: -26.287
Base-Backbone interact. energy: -0.023
local terms energy: -29.751430
where:
bonds (distance) C4'-P energy: -8.619
bonds (distance) P-C4' energy: -7.358
flat angles C4'-P-C4' energy: -5.316
flat angles P-C4'-P energy: -4.150
tors. eta vs tors. theta energy: -4.309
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 12
Temperature: 1.300000
Total energy: -93.290058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.290058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.487048 (E_RNA)
where:
Base-Base interactions energy: -64.130
where: short stacking energy: -26.740
Base-Backbone interact. energy: -0.447
local terms energy: -28.910031
where:
bonds (distance) C4'-P energy: -8.147
bonds (distance) P-C4' energy: -6.106
flat angles C4'-P-C4' energy: -6.653
flat angles P-C4'-P energy: -0.662
tors. eta vs tors. theta energy: -7.341
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -91.217203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.217203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.218732 (E_RNA)
where:
Base-Base interactions energy: -58.222
where: short stacking energy: -27.056
Base-Backbone interact. energy: -0.011
local terms energy: -32.986137
where:
bonds (distance) C4'-P energy: -6.109
bonds (distance) P-C4' energy: -8.017
flat angles C4'-P-C4' energy: -8.608
flat angles P-C4'-P energy: -4.130
tors. eta vs tors. theta energy: -6.123
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -108.894141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.894141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.990993 (E_RNA)
where:
Base-Base interactions energy: -72.013
where: short stacking energy: -27.447
Base-Backbone interact. energy: -1.804
local terms energy: -35.173326
where:
bonds (distance) C4'-P energy: -7.828
bonds (distance) P-C4' energy: -8.802
flat angles C4'-P-C4' energy: -7.168
flat angles P-C4'-P energy: -4.843
tors. eta vs tors. theta energy: -6.532
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 13
Temperature: 0.950000
Total energy: -108.440603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.440603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.440603 (E_RNA)
where:
Base-Base interactions energy: -70.383
where: short stacking energy: -29.151
Base-Backbone interact. energy: -0.000
local terms energy: -38.057495
where:
bonds (distance) C4'-P energy: -8.093
bonds (distance) P-C4' energy: -9.091
flat angles C4'-P-C4' energy: -8.024
flat angles P-C4'-P energy: -5.449
tors. eta vs tors. theta energy: -7.400
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 13
Temperature: 1.000000
Total energy: -102.882257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.882257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.083646 (E_RNA)
where:
Base-Base interactions energy: -68.080
where: short stacking energy: -28.390
Base-Backbone interact. energy: -0.011
local terms energy: -34.992722
where:
bonds (distance) C4'-P energy: -7.099
bonds (distance) P-C4' energy: -8.372
flat angles C4'-P-C4' energy: -8.858
flat angles P-C4'-P energy: -4.876
tors. eta vs tors. theta energy: -5.788
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 13
Temperature: 1.050000
Total energy: -105.799194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.799194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.799194 (E_RNA)
where:
Base-Base interactions energy: -70.844
where: short stacking energy: -28.088
Base-Backbone interact. energy: -0.066
local terms energy: -34.889280
where:
bonds (distance) C4'-P energy: -7.952
bonds (distance) P-C4' energy: -8.891
flat angles C4'-P-C4' energy: -7.947
flat angles P-C4'-P energy: -3.009
tors. eta vs tors. theta energy: -7.091
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 13
Temperature: 1.100000
Total energy: -103.116805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.116805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.481882 (E_RNA)
where:
Base-Base interactions energy: -68.609
where: short stacking energy: -29.047
Base-Backbone interact. energy: -0.062
local terms energy: -34.810889
where:
bonds (distance) C4'-P energy: -5.663
bonds (distance) P-C4' energy: -8.271
flat angles C4'-P-C4' energy: -7.247
flat angles P-C4'-P energy: -5.887
tors. eta vs tors. theta energy: -7.743
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 13
Temperature: 1.150000
Total energy: -99.531844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.531844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.531844 (E_RNA)
where:
Base-Base interactions energy: -66.774
where: short stacking energy: -30.742
Base-Backbone interact. energy: -0.541
local terms energy: -32.217145
where:
bonds (distance) C4'-P energy: -6.603
bonds (distance) P-C4' energy: -7.868
flat angles C4'-P-C4' energy: -4.946
flat angles P-C4'-P energy: -4.974
tors. eta vs tors. theta energy: -7.826
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 13
Temperature: 1.200000
Total energy: -96.731280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.731280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.731280 (E_RNA)
where:
Base-Base interactions energy: -65.260
where: short stacking energy: -20.703
Base-Backbone interact. energy: -0.097
local terms energy: -31.373633
where:
bonds (distance) C4'-P energy: -4.917
bonds (distance) P-C4' energy: -6.008
flat angles C4'-P-C4' energy: -8.930
flat angles P-C4'-P energy: -5.770
tors. eta vs tors. theta energy: -5.748
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 13
Temperature: 1.250000
Total energy: -94.844931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.844931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.914377 (E_RNA)
where:
Base-Base interactions energy: -65.271
where: short stacking energy: -27.549
Base-Backbone interact. energy: -0.132
local terms energy: -29.510970
where:
bonds (distance) C4'-P energy: -6.524
bonds (distance) P-C4' energy: -6.851
flat angles C4'-P-C4' energy: -3.815
flat angles P-C4'-P energy: -6.052
tors. eta vs tors. theta energy: -6.270
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 13
Temperature: 1.300000
Total energy: -92.102449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.102449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.181690 (E_RNA)
where:
Base-Base interactions energy: -61.800
where: short stacking energy: -25.019
Base-Backbone interact. energy: -0.042
local terms energy: -30.339387
where:
bonds (distance) C4'-P energy: -4.694
bonds (distance) P-C4' energy: -7.076
flat angles C4'-P-C4' energy: -5.833
flat angles P-C4'-P energy: -6.406
tors. eta vs tors. theta energy: -6.332
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -86.331296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.331296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.708401 (E_RNA)
where:
Base-Base interactions energy: -57.508
where: short stacking energy: -24.017
Base-Backbone interact. energy: -0.016
local terms energy: -29.184823
where:
bonds (distance) C4'-P energy: -8.511
bonds (distance) P-C4' energy: -5.966
flat angles C4'-P-C4' energy: -2.752
flat angles P-C4'-P energy: -4.158
tors. eta vs tors. theta energy: -7.797
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -109.218389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.218389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.313570 (E_RNA)
where:
Base-Base interactions energy: -71.628
where: short stacking energy: -29.586
Base-Backbone interact. energy: -1.287
local terms energy: -36.398902
where:
bonds (distance) C4'-P energy: -7.634
bonds (distance) P-C4' energy: -7.355
flat angles C4'-P-C4' energy: -8.416
flat angles P-C4'-P energy: -6.819
tors. eta vs tors. theta energy: -6.175
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 14
Temperature: 0.950000
Total energy: -106.541014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.541014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.541858 (E_RNA)
where:
Base-Base interactions energy: -73.138
where: short stacking energy: -30.836
Base-Backbone interact. energy: -0.048
local terms energy: -33.355861
where:
bonds (distance) C4'-P energy: -6.710
bonds (distance) P-C4' energy: -8.609
flat angles C4'-P-C4' energy: -8.677
flat angles P-C4'-P energy: -3.592
tors. eta vs tors. theta energy: -5.768
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 14
Temperature: 1.000000
Total energy: -102.058693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.058693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.062079 (E_RNA)
where:
Base-Base interactions energy: -65.866
where: short stacking energy: -30.052
Base-Backbone interact. energy: -0.013
local terms energy: -36.183138
where:
bonds (distance) C4'-P energy: -8.226
bonds (distance) P-C4' energy: -8.774
flat angles C4'-P-C4' energy: -6.807
flat angles P-C4'-P energy: -4.745
tors. eta vs tors. theta energy: -7.632
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 14
Temperature: 1.050000
Total energy: -104.327038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.327038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.341082 (E_RNA)
where:
Base-Base interactions energy: -68.042
where: short stacking energy: -25.261
Base-Backbone interact. energy: -0.952
local terms energy: -35.347021
where:
bonds (distance) C4'-P energy: -6.971
bonds (distance) P-C4' energy: -8.640
flat angles C4'-P-C4' energy: -7.744
flat angles P-C4'-P energy: -6.100
tors. eta vs tors. theta energy: -5.891
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 14
Temperature: 1.100000
Total energy: -101.507553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.507553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.579991 (E_RNA)
where:
Base-Base interactions energy: -67.216
where: short stacking energy: -28.026
Base-Backbone interact. energy: -0.237
local terms energy: -34.126755
where:
bonds (distance) C4'-P energy: -8.031
bonds (distance) P-C4' energy: -8.280
flat angles C4'-P-C4' energy: -7.455
flat angles P-C4'-P energy: -4.866
tors. eta vs tors. theta energy: -5.494
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 14
Temperature: 1.150000
Total energy: -99.941761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.941761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.943645 (E_RNA)
where:
Base-Base interactions energy: -66.071
where: short stacking energy: -26.521
Base-Backbone interact. energy: 1.230
local terms energy: -35.102776
where:
bonds (distance) C4'-P energy: -8.635
bonds (distance) P-C4' energy: -9.292
flat angles C4'-P-C4' energy: -5.497
flat angles P-C4'-P energy: -4.854
tors. eta vs tors. theta energy: -6.823
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 14
Temperature: 1.200000
Total energy: -97.705173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.705173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.705173 (E_RNA)
where:
Base-Base interactions energy: -70.371
where: short stacking energy: -28.606
Base-Backbone interact. energy: -0.002
local terms energy: -27.332489
where:
bonds (distance) C4'-P energy: -4.514
bonds (distance) P-C4' energy: -5.514
flat angles C4'-P-C4' energy: -8.143
flat angles P-C4'-P energy: -1.122
tors. eta vs tors. theta energy: -8.040
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 14
Temperature: 1.250000
Total energy: -98.736690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.736690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.807251 (E_RNA)
where:
Base-Base interactions energy: -69.919
where: short stacking energy: -31.310
Base-Backbone interact. energy: -0.476
local terms energy: -28.412355
where:
bonds (distance) C4'-P energy: -4.567
bonds (distance) P-C4' energy: -8.274
flat angles C4'-P-C4' energy: -6.574
flat angles P-C4'-P energy: -2.034
tors. eta vs tors. theta energy: -6.964
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 14
Temperature: 1.300000
Total energy: -90.379323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.379323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.407891 (E_RNA)
where:
Base-Base interactions energy: -61.054
where: short stacking energy: -26.790
Base-Backbone interact. energy: -0.370
local terms energy: -28.983365
where:
bonds (distance) C4'-P energy: -5.315
bonds (distance) P-C4' energy: -6.445
flat angles C4'-P-C4' energy: -5.717
flat angles P-C4'-P energy: -6.393
tors. eta vs tors. theta energy: -5.114
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -95.057263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.057263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.057263 (E_RNA)
where:
Base-Base interactions energy: -61.208
where: short stacking energy: -24.081
Base-Backbone interact. energy: -0.010
local terms energy: -33.838448
where:
bonds (distance) C4'-P energy: -6.930
bonds (distance) P-C4' energy: -6.650
flat angles C4'-P-C4' energy: -8.303
flat angles P-C4'-P energy: -5.430
tors. eta vs tors. theta energy: -6.526
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -109.467334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.467334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.529726 (E_RNA)
where:
Base-Base interactions energy: -71.212
where: short stacking energy: -27.594
Base-Backbone interact. energy: -0.290
local terms energy: -38.027163
where:
bonds (distance) C4'-P energy: -8.433
bonds (distance) P-C4' energy: -7.010
flat angles C4'-P-C4' energy: -8.239
flat angles P-C4'-P energy: -4.821
tors. eta vs tors. theta energy: -9.525
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 15
Temperature: 0.950000
Total energy: -102.064004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.064004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.070631 (E_RNA)
where:
Base-Base interactions energy: -67.182
where: short stacking energy: -31.749
Base-Backbone interact. energy: 0.362
local terms energy: -35.250888
where:
bonds (distance) C4'-P energy: -7.145
bonds (distance) P-C4' energy: -9.063
flat angles C4'-P-C4' energy: -8.466
flat angles P-C4'-P energy: -5.852
tors. eta vs tors. theta energy: -4.725
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 15
Temperature: 1.000000
Total energy: -102.302106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.302106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.329203 (E_RNA)
where:
Base-Base interactions energy: -67.414
where: short stacking energy: -26.684
Base-Backbone interact. energy: -0.604
local terms energy: -34.311204
where:
bonds (distance) C4'-P energy: -6.599
bonds (distance) P-C4' energy: -8.622
flat angles C4'-P-C4' energy: -7.253
flat angles P-C4'-P energy: -5.517
tors. eta vs tors. theta energy: -6.320
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 15
Temperature: 1.050000
Total energy: -100.982913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.982913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.049033 (E_RNA)
where:
Base-Base interactions energy: -65.038
where: short stacking energy: -28.139
Base-Backbone interact. energy: -0.996
local terms energy: -35.015484
where:
bonds (distance) C4'-P energy: -6.256
bonds (distance) P-C4' energy: -8.429
flat angles C4'-P-C4' energy: -7.705
flat angles P-C4'-P energy: -4.950
tors. eta vs tors. theta energy: -7.675
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 15
Temperature: 1.100000
Total energy: -98.193144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.193144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.474544 (E_RNA)
where:
Base-Base interactions energy: -62.598
where: short stacking energy: -26.785
Base-Backbone interact. energy: -0.022
local terms energy: -35.854574
where:
bonds (distance) C4'-P energy: -7.588
bonds (distance) P-C4' energy: -9.289
flat angles C4'-P-C4' energy: -7.846
flat angles P-C4'-P energy: -6.602
tors. eta vs tors. theta energy: -4.530
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 15
Temperature: 1.150000
Total energy: -100.799183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.799183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.800187 (E_RNA)
where:
Base-Base interactions energy: -63.598
where: short stacking energy: -22.603
Base-Backbone interact. energy: -0.465
local terms energy: -36.736912
where:
bonds (distance) C4'-P energy: -7.754
bonds (distance) P-C4' energy: -7.033
flat angles C4'-P-C4' energy: -7.850
flat angles P-C4'-P energy: -6.957
tors. eta vs tors. theta energy: -7.143
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 15
Temperature: 1.200000
Total energy: -92.587468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.587468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.587468 (E_RNA)
where:
Base-Base interactions energy: -56.882
where: short stacking energy: -23.556
Base-Backbone interact. energy: -0.002
local terms energy: -35.703725
where:
bonds (distance) C4'-P energy: -7.642
bonds (distance) P-C4' energy: -8.379
flat angles C4'-P-C4' energy: -5.878
flat angles P-C4'-P energy: -7.370
tors. eta vs tors. theta energy: -6.434
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 15
Temperature: 1.250000
Total energy: -94.824893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.824893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.887442 (E_RNA)
where:
Base-Base interactions energy: -60.563
where: short stacking energy: -20.099
Base-Backbone interact. energy: -0.008
local terms energy: -34.317132
where:
bonds (distance) C4'-P energy: -7.518
bonds (distance) P-C4' energy: -8.541
flat angles C4'-P-C4' energy: -7.824
flat angles P-C4'-P energy: -2.228
tors. eta vs tors. theta energy: -8.205
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 15
Temperature: 1.300000
Total energy: -96.060840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.060840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.212115 (E_RNA)
where:
Base-Base interactions energy: -65.457
where: short stacking energy: -24.775
Base-Backbone interact. energy: -0.285
local terms energy: -30.469811
where:
bonds (distance) C4'-P energy: -6.885
bonds (distance) P-C4' energy: -6.556
flat angles C4'-P-C4' energy: -7.873
flat angles P-C4'-P energy: -4.928
tors. eta vs tors. theta energy: -4.228
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -91.909849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.909849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.912242 (E_RNA)
where:
Base-Base interactions energy: -60.287
where: short stacking energy: -23.139
Base-Backbone interact. energy: -0.001
local terms energy: -31.623712
where:
bonds (distance) C4'-P energy: -6.709
bonds (distance) P-C4' energy: -6.671
flat angles C4'-P-C4' energy: -6.448
flat angles P-C4'-P energy: -4.503
tors. eta vs tors. theta energy: -7.293
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -109.034345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.034345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.093813 (E_RNA)
where:
Base-Base interactions energy: -67.841
where: short stacking energy: -29.252
Base-Backbone interact. energy: -1.707
local terms energy: -39.545604
where:
bonds (distance) C4'-P energy: -8.379
bonds (distance) P-C4' energy: -9.807
flat angles C4'-P-C4' energy: -5.452
flat angles P-C4'-P energy: -6.757
tors. eta vs tors. theta energy: -9.150
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 16
Temperature: 0.950000
Total energy: -107.812495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.812495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.856856 (E_RNA)
where:
Base-Base interactions energy: -70.647
where: short stacking energy: -27.825
Base-Backbone interact. energy: -0.918
local terms energy: -36.292413
where:
bonds (distance) C4'-P energy: -7.613
bonds (distance) P-C4' energy: -8.175
flat angles C4'-P-C4' energy: -7.812
flat angles P-C4'-P energy: -5.484
tors. eta vs tors. theta energy: -7.209
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 16
Temperature: 1.000000
Total energy: -108.028669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.028669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.033731 (E_RNA)
where:
Base-Base interactions energy: -71.050
where: short stacking energy: -29.281
Base-Backbone interact. energy: 0.243
local terms energy: -37.225910
where:
bonds (distance) C4'-P energy: -8.226
bonds (distance) P-C4' energy: -7.630
flat angles C4'-P-C4' energy: -7.491
flat angles P-C4'-P energy: -5.394
tors. eta vs tors. theta energy: -8.485
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 16
Temperature: 1.050000
Total energy: -103.811013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.811013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.839293 (E_RNA)
where:
Base-Base interactions energy: -70.058
where: short stacking energy: -32.461
Base-Backbone interact. energy: -0.742
local terms energy: -33.039318
where:
bonds (distance) C4'-P energy: -6.284
bonds (distance) P-C4' energy: -8.541
flat angles C4'-P-C4' energy: -4.943
flat angles P-C4'-P energy: -5.487
tors. eta vs tors. theta energy: -7.783
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 16
Temperature: 1.100000
Total energy: -101.812717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.812717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.829427 (E_RNA)
where:
Base-Base interactions energy: -68.897
where: short stacking energy: -28.829
Base-Backbone interact. energy: 0.625
local terms energy: -33.557452
where:
bonds (distance) C4'-P energy: -5.025
bonds (distance) P-C4' energy: -7.784
flat angles C4'-P-C4' energy: -8.209
flat angles P-C4'-P energy: -4.945
tors. eta vs tors. theta energy: -7.595
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 16
Temperature: 1.150000
Total energy: -98.012345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.012345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.015466 (E_RNA)
where:
Base-Base interactions energy: -63.564
where: short stacking energy: -27.940
Base-Backbone interact. energy: -0.292
local terms energy: -34.159125
where:
bonds (distance) C4'-P energy: -7.472
bonds (distance) P-C4' energy: -6.585
flat angles C4'-P-C4' energy: -7.296
flat angles P-C4'-P energy: -4.951
tors. eta vs tors. theta energy: -7.856
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 16
Temperature: 1.200000
Total energy: -98.652351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.652351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.652351 (E_RNA)
where:
Base-Base interactions energy: -63.650
where: short stacking energy: -23.758
Base-Backbone interact. energy: -0.269
local terms energy: -34.732860
where:
bonds (distance) C4'-P energy: -6.181
bonds (distance) P-C4' energy: -7.767
flat angles C4'-P-C4' energy: -8.121
flat angles P-C4'-P energy: -6.225
tors. eta vs tors. theta energy: -6.439
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 16
Temperature: 1.250000
Total energy: -95.171002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.171002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.199551 (E_RNA)
where:
Base-Base interactions energy: -65.546
where: short stacking energy: -28.597
Base-Backbone interact. energy: -0.176
local terms energy: -29.478209
where:
bonds (distance) C4'-P energy: -6.383
bonds (distance) P-C4' energy: -9.109
flat angles C4'-P-C4' energy: -3.803
flat angles P-C4'-P energy: -3.798
tors. eta vs tors. theta energy: -6.385
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 16
Temperature: 1.300000
Total energy: -86.107569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.107569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.250054 (E_RNA)
where:
Base-Base interactions energy: -56.368
where: short stacking energy: -22.500
Base-Backbone interact. energy: 0.550
local terms energy: -30.431825
where:
bonds (distance) C4'-P energy: -5.671
bonds (distance) P-C4' energy: -8.153
flat angles C4'-P-C4' energy: -7.146
flat angles P-C4'-P energy: -4.940
tors. eta vs tors. theta energy: -4.522
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -93.448318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.448318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.483371 (E_RNA)
where:
Base-Base interactions energy: -63.160
where: short stacking energy: -27.290
Base-Backbone interact. energy: -0.522
local terms energy: -29.802011
where:
bonds (distance) C4'-P energy: -6.904
bonds (distance) P-C4' energy: -7.355
flat angles C4'-P-C4' energy: -6.377
flat angles P-C4'-P energy: -5.195
tors. eta vs tors. theta energy: -3.971
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -111.254671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.254671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.254671 (E_RNA)
where:
Base-Base interactions energy: -72.894
where: short stacking energy: -34.077
Base-Backbone interact. energy: -0.691
local terms energy: -37.670067
where:
bonds (distance) C4'-P energy: -8.102
bonds (distance) P-C4' energy: -8.140
flat angles C4'-P-C4' energy: -8.592
flat angles P-C4'-P energy: -6.231
tors. eta vs tors. theta energy: -6.606
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 17
Temperature: 0.950000
Total energy: -103.117000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.117000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.155115 (E_RNA)
where:
Base-Base interactions energy: -67.409
where: short stacking energy: -26.749
Base-Backbone interact. energy: -0.379
local terms energy: -35.367594
where:
bonds (distance) C4'-P energy: -7.978
bonds (distance) P-C4' energy: -8.422
flat angles C4'-P-C4' energy: -7.127
flat angles P-C4'-P energy: -6.746
tors. eta vs tors. theta energy: -5.095
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 17
Temperature: 1.000000
Total energy: -104.447180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.447180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.447180 (E_RNA)
where:
Base-Base interactions energy: -70.876
where: short stacking energy: -29.104
Base-Backbone interact. energy: -0.198
local terms energy: -33.372955
where:
bonds (distance) C4'-P energy: -7.559
bonds (distance) P-C4' energy: -8.118
flat angles C4'-P-C4' energy: -3.801
flat angles P-C4'-P energy: -6.280
tors. eta vs tors. theta energy: -7.615
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 17
Temperature: 1.050000
Total energy: -101.974709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.974709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.974709 (E_RNA)
where:
Base-Base interactions energy: -68.390
where: short stacking energy: -26.484
Base-Backbone interact. energy: -1.342
local terms energy: -32.243057
where:
bonds (distance) C4'-P energy: -7.000
bonds (distance) P-C4' energy: -8.193
flat angles C4'-P-C4' energy: -6.423
flat angles P-C4'-P energy: -5.243
tors. eta vs tors. theta energy: -5.384
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 17
Temperature: 1.100000
Total energy: -100.131788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.131788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.138578 (E_RNA)
where:
Base-Base interactions energy: -64.388
where: short stacking energy: -26.459
Base-Backbone interact. energy: -0.223
local terms energy: -35.527614
where:
bonds (distance) C4'-P energy: -8.619
bonds (distance) P-C4' energy: -8.401
flat angles C4'-P-C4' energy: -8.268
flat angles P-C4'-P energy: -5.018
tors. eta vs tors. theta energy: -5.223
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 17
Temperature: 1.150000
Total energy: -97.817560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.817560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.892415 (E_RNA)
where:
Base-Base interactions energy: -62.561
where: short stacking energy: -25.884
Base-Backbone interact. energy: -0.010
local terms energy: -35.321467
where:
bonds (distance) C4'-P energy: -8.031
bonds (distance) P-C4' energy: -8.045
flat angles C4'-P-C4' energy: -7.177
flat angles P-C4'-P energy: -5.639
tors. eta vs tors. theta energy: -6.430
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 17
Temperature: 1.200000
Total energy: -98.183496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.183496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.205867 (E_RNA)
where:
Base-Base interactions energy: -66.986
where: short stacking energy: -27.873
Base-Backbone interact. energy: -0.876
local terms energy: -30.343232
where:
bonds (distance) C4'-P energy: -7.071
bonds (distance) P-C4' energy: -9.811
flat angles C4'-P-C4' energy: -3.760
flat angles P-C4'-P energy: -3.664
tors. eta vs tors. theta energy: -6.038
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 17
Temperature: 1.250000
Total energy: -97.711523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.711523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.752021 (E_RNA)
where:
Base-Base interactions energy: -61.559
where: short stacking energy: -21.597
Base-Backbone interact. energy: -0.098
local terms energy: -36.095729
where:
bonds (distance) C4'-P energy: -7.961
bonds (distance) P-C4' energy: -7.358
flat angles C4'-P-C4' energy: -8.323
flat angles P-C4'-P energy: -6.504
tors. eta vs tors. theta energy: -5.949
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 17
Temperature: 1.300000
Total energy: -87.530977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.530977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.529774 (E_RNA)
where:
Base-Base interactions energy: -58.077
where: short stacking energy: -24.674
Base-Backbone interact. energy: -0.052
local terms energy: -30.401165
where:
bonds (distance) C4'-P energy: -6.674
bonds (distance) P-C4' energy: -7.981
flat angles C4'-P-C4' energy: -2.764
flat angles P-C4'-P energy: -5.219
tors. eta vs tors. theta energy: -7.763
Dist. restrs. and SS energy: 0.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -92.706588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.706588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.790397 (E_RNA)
where:
Base-Base interactions energy: -60.644
where: short stacking energy: -23.205
Base-Backbone interact. energy: -0.721
local terms energy: -31.425447
where:
bonds (distance) C4'-P energy: -7.037
bonds (distance) P-C4' energy: -8.106
flat angles C4'-P-C4' energy: -8.871
flat angles P-C4'-P energy: -3.328
tors. eta vs tors. theta energy: -4.083
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -109.243337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.243337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.329159 (E_RNA)
where:
Base-Base interactions energy: -71.363
where: short stacking energy: -28.685
Base-Backbone interact. energy: -1.433
local terms energy: -36.533230
where:
bonds (distance) C4'-P energy: -8.156
bonds (distance) P-C4' energy: -8.401
flat angles C4'-P-C4' energy: -6.451
flat angles P-C4'-P energy: -4.964
tors. eta vs tors. theta energy: -8.563
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 18
Temperature: 0.950000
Total energy: -106.437381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.437381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.437381 (E_RNA)
where:
Base-Base interactions energy: -69.793
where: short stacking energy: -28.315
Base-Backbone interact. energy: -1.320
local terms energy: -35.324489
where:
bonds (distance) C4'-P energy: -7.738
bonds (distance) P-C4' energy: -7.559
flat angles C4'-P-C4' energy: -7.239
flat angles P-C4'-P energy: -5.970
tors. eta vs tors. theta energy: -6.818
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 18
Temperature: 1.000000
Total energy: -102.647317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.647317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.710736 (E_RNA)
where:
Base-Base interactions energy: -69.529
where: short stacking energy: -26.734
Base-Backbone interact. energy: -0.046
local terms energy: -33.135649
where:
bonds (distance) C4'-P energy: -7.704
bonds (distance) P-C4' energy: -9.553
flat angles C4'-P-C4' energy: -6.063
flat angles P-C4'-P energy: -2.875
tors. eta vs tors. theta energy: -6.941
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 18
Temperature: 1.050000
Total energy: -101.528607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.528607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.528607 (E_RNA)
where:
Base-Base interactions energy: -69.197
where: short stacking energy: -29.819
Base-Backbone interact. energy: 3.190
local terms energy: -35.521707
where:
bonds (distance) C4'-P energy: -7.206
bonds (distance) P-C4' energy: -8.894
flat angles C4'-P-C4' energy: -6.894
flat angles P-C4'-P energy: -6.551
tors. eta vs tors. theta energy: -5.976
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 18
Temperature: 1.100000
Total energy: -104.557330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.557330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.627992 (E_RNA)
where:
Base-Base interactions energy: -66.339
where: short stacking energy: -27.033
Base-Backbone interact. energy: -0.060
local terms energy: -38.229807
where:
bonds (distance) C4'-P energy: -7.630
bonds (distance) P-C4' energy: -7.572
flat angles C4'-P-C4' energy: -8.865
flat angles P-C4'-P energy: -4.423
tors. eta vs tors. theta energy: -9.740
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -102.096614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.096614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.276210 (E_RNA)
where:
Base-Base interactions energy: -66.900
where: short stacking energy: -25.608
Base-Backbone interact. energy: -0.271
local terms energy: -35.105785
where:
bonds (distance) C4'-P energy: -7.791
bonds (distance) P-C4' energy: -8.401
flat angles C4'-P-C4' energy: -7.899
flat angles P-C4'-P energy: -6.364
tors. eta vs tors. theta energy: -4.652
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 18
Temperature: 1.200000
Total energy: -98.055946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.055946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.056859 (E_RNA)
where:
Base-Base interactions energy: -67.463
where: short stacking energy: -25.022
Base-Backbone interact. energy: -0.190
local terms energy: -30.404117
where:
bonds (distance) C4'-P energy: -7.348
bonds (distance) P-C4' energy: -5.483
flat angles C4'-P-C4' energy: -7.005
flat angles P-C4'-P energy: -6.094
tors. eta vs tors. theta energy: -4.473
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -94.514890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.514890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.550436 (E_RNA)
where:
Base-Base interactions energy: -61.759
where: short stacking energy: -26.883
Base-Backbone interact. energy: -0.031
local terms energy: -32.759890
where:
bonds (distance) C4'-P energy: -8.404
bonds (distance) P-C4' energy: -7.186
flat angles C4'-P-C4' energy: -4.542
flat angles P-C4'-P energy: -5.265
tors. eta vs tors. theta energy: -7.363
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 18
Temperature: 1.300000
Total energy: -95.582724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.582724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.649518 (E_RNA)
where:
Base-Base interactions energy: -62.714
where: short stacking energy: -28.228
Base-Backbone interact. energy: -0.120
local terms energy: -32.815163
where:
bonds (distance) C4'-P energy: -8.681
bonds (distance) P-C4' energy: -3.771
flat angles C4'-P-C4' energy: -7.478
flat angles P-C4'-P energy: -5.452
tors. eta vs tors. theta energy: -7.433
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -97.063912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.063912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.099395 (E_RNA)
where:
Base-Base interactions energy: -66.335
where: short stacking energy: -24.609
Base-Backbone interact. energy: 1.901
local terms energy: -32.666229
where:
bonds (distance) C4'-P energy: -6.913
bonds (distance) P-C4' energy: -8.633
flat angles C4'-P-C4' energy: -5.419
flat angles P-C4'-P energy: -4.217
tors. eta vs tors. theta energy: -7.484
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -109.119099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.119099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.119099 (E_RNA)
where:
Base-Base interactions energy: -70.054
where: short stacking energy: -29.558
Base-Backbone interact. energy: -1.878
local terms energy: -37.187137
where:
bonds (distance) C4'-P energy: -6.930
bonds (distance) P-C4' energy: -8.094
flat angles C4'-P-C4' energy: -8.444
flat angles P-C4'-P energy: -7.200
tors. eta vs tors. theta energy: -6.519
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 19
Temperature: 0.950000
Total energy: -105.875294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.875294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.892806 (E_RNA)
where:
Base-Base interactions energy: -70.651
where: short stacking energy: -28.912
Base-Backbone interact. energy: -0.894
local terms energy: -34.347665
where:
bonds (distance) C4'-P energy: -7.692
bonds (distance) P-C4' energy: -7.305
flat angles C4'-P-C4' energy: -6.403
flat angles P-C4'-P energy: -6.556
tors. eta vs tors. theta energy: -6.391
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 19
Temperature: 1.000000
Total energy: -106.210430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.210430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.210430 (E_RNA)
where:
Base-Base interactions energy: -68.260
where: short stacking energy: -28.749
Base-Backbone interact. energy: -0.008
local terms energy: -37.942413
where:
bonds (distance) C4'-P energy: -7.746
bonds (distance) P-C4' energy: -8.559
flat angles C4'-P-C4' energy: -9.266
flat angles P-C4'-P energy: -4.965
tors. eta vs tors. theta energy: -7.406
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 19
Temperature: 1.050000
Total energy: -103.366440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.366440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.366440 (E_RNA)
where:
Base-Base interactions energy: -71.055
where: short stacking energy: -26.137
Base-Backbone interact. energy: -0.079
local terms energy: -32.232248
where:
bonds (distance) C4'-P energy: -6.245
bonds (distance) P-C4' energy: -7.978
flat angles C4'-P-C4' energy: -7.643
flat angles P-C4'-P energy: -4.064
tors. eta vs tors. theta energy: -6.301
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 19
Temperature: 1.100000
Total energy: -99.192819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.192819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.200368 (E_RNA)
where:
Base-Base interactions energy: -69.196
where: short stacking energy: -27.913
Base-Backbone interact. energy: -0.803
local terms energy: -29.201174
where:
bonds (distance) C4'-P energy: -3.431
bonds (distance) P-C4' energy: -8.622
flat angles C4'-P-C4' energy: -5.632
flat angles P-C4'-P energy: -5.697
tors. eta vs tors. theta energy: -5.819
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 19
Temperature: 1.150000
Total energy: -101.798522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.798522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.254638 (E_RNA)
where:
Base-Base interactions energy: -64.667
where: short stacking energy: -27.850
Base-Backbone interact. energy: -0.001
local terms energy: -37.586178
where:
bonds (distance) C4'-P energy: -7.588
bonds (distance) P-C4' energy: -6.954
flat angles C4'-P-C4' energy: -7.374
flat angles P-C4'-P energy: -6.538
tors. eta vs tors. theta energy: -9.132
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 19
Temperature: 1.200000
Total energy: -98.608633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.608633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.636172 (E_RNA)
where:
Base-Base interactions energy: -62.494
where: short stacking energy: -25.998
Base-Backbone interact. energy: -0.263
local terms energy: -35.879137
where:
bonds (distance) C4'-P energy: -7.932
bonds (distance) P-C4' energy: -7.520
flat angles C4'-P-C4' energy: -5.811
flat angles P-C4'-P energy: -6.136
tors. eta vs tors. theta energy: -8.480
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 19
Temperature: 1.250000
Total energy: -94.068602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.068602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.104440 (E_RNA)
where:
Base-Base interactions energy: -60.565
where: short stacking energy: -25.552
Base-Backbone interact. energy: -0.000
local terms energy: -33.538757
where:
bonds (distance) C4'-P energy: -8.201
bonds (distance) P-C4' energy: -7.720
flat angles C4'-P-C4' energy: -8.469
flat angles P-C4'-P energy: -3.313
tors. eta vs tors. theta energy: -5.835
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 19
Temperature: 1.300000
Total energy: -94.824952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.824952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.867433 (E_RNA)
where:
Base-Base interactions energy: -62.969
where: short stacking energy: -24.608
Base-Backbone interact. energy: -1.015
local terms energy: -30.883442
where:
bonds (distance) C4'-P energy: -7.063
bonds (distance) P-C4' energy: -8.876
flat angles C4'-P-C4' energy: -6.288
flat angles P-C4'-P energy: -4.376
tors. eta vs tors. theta energy: -4.281
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -91.669238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.669238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.669238 (E_RNA)
where:
Base-Base interactions energy: -64.539
where: short stacking energy: -22.665
Base-Backbone interact. energy: -1.528
local terms energy: -25.602123
where:
bonds (distance) C4'-P energy: -4.828
bonds (distance) P-C4' energy: -3.530
flat angles C4'-P-C4' energy: -6.492
flat angles P-C4'-P energy: -5.340
tors. eta vs tors. theta energy: -5.413
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -110.017790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.017790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.017790 (E_RNA)
where:
Base-Base interactions energy: -72.746
where: short stacking energy: -30.032
Base-Backbone interact. energy: -0.097
local terms energy: -37.174429
where:
bonds (distance) C4'-P energy: -6.445
bonds (distance) P-C4' energy: -7.756
flat angles C4'-P-C4' energy: -7.372
flat angles P-C4'-P energy: -6.651
tors. eta vs tors. theta energy: -8.951
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 20
Temperature: 0.950000
Total energy: -104.842752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.842752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.847859 (E_RNA)
where:
Base-Base interactions energy: -69.022
where: short stacking energy: -26.214
Base-Backbone interact. energy: -0.479
local terms energy: -35.346167
where:
bonds (distance) C4'-P energy: -7.542
bonds (distance) P-C4' energy: -8.572
flat angles C4'-P-C4' energy: -6.961
flat angles P-C4'-P energy: -5.758
tors. eta vs tors. theta energy: -6.512
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 20
Temperature: 1.000000
Total energy: -103.711410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.711410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.711410 (E_RNA)
where:
Base-Base interactions energy: -67.562
where: short stacking energy: -29.939
Base-Backbone interact. energy: -0.309
local terms energy: -35.840261
where:
bonds (distance) C4'-P energy: -8.520
bonds (distance) P-C4' energy: -8.633
flat angles C4'-P-C4' energy: -6.410
flat angles P-C4'-P energy: -4.360
tors. eta vs tors. theta energy: -7.917
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -105.381219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.381219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.381219 (E_RNA)
where:
Base-Base interactions energy: -68.122
where: short stacking energy: -31.037
Base-Backbone interact. energy: -0.826
local terms energy: -36.432973
where:
bonds (distance) C4'-P energy: -7.986
bonds (distance) P-C4' energy: -7.351
flat angles C4'-P-C4' energy: -6.579
flat angles P-C4'-P energy: -4.903
tors. eta vs tors. theta energy: -9.614
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 20
Temperature: 1.100000
Total energy: -99.299709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.299709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.299709 (E_RNA)
where:
Base-Base interactions energy: -64.150
where: short stacking energy: -25.309
Base-Backbone interact. energy: -0.001
local terms energy: -35.148429
where:
bonds (distance) C4'-P energy: -5.465
bonds (distance) P-C4' energy: -8.354
flat angles C4'-P-C4' energy: -7.160
flat angles P-C4'-P energy: -6.337
tors. eta vs tors. theta energy: -7.832
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 20
Temperature: 1.150000
Total energy: -107.245625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.245625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.258576 (E_RNA)
where:
Base-Base interactions energy: -74.415
where: short stacking energy: -30.194
Base-Backbone interact. energy: -0.003
local terms energy: -32.840163
where:
bonds (distance) C4'-P energy: -7.418
bonds (distance) P-C4' energy: -7.361
flat angles C4'-P-C4' energy: -5.776
flat angles P-C4'-P energy: -5.847
tors. eta vs tors. theta energy: -6.437
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 20
Temperature: 1.200000
Total energy: -96.340300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.340300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.640073 (E_RNA)
where:
Base-Base interactions energy: -65.611
where: short stacking energy: -28.638
Base-Backbone interact. energy: -0.243
local terms energy: -30.785701
where:
bonds (distance) C4'-P energy: -5.952
bonds (distance) P-C4' energy: -7.367
flat angles C4'-P-C4' energy: -6.697
flat angles P-C4'-P energy: -3.856
tors. eta vs tors. theta energy: -6.914
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 20
Temperature: 1.250000
Total energy: -90.548456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.548456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.548456 (E_RNA)
where:
Base-Base interactions energy: -62.025
where: short stacking energy: -21.990
Base-Backbone interact. energy: -0.418
local terms energy: -28.105323
where:
bonds (distance) C4'-P energy: -4.799
bonds (distance) P-C4' energy: -7.563
flat angles C4'-P-C4' energy: -5.034
flat angles P-C4'-P energy: -4.436
tors. eta vs tors. theta energy: -6.274
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 20
Temperature: 1.300000
Total energy: -93.944240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.944240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.021817 (E_RNA)
where:
Base-Base interactions energy: -61.771
where: short stacking energy: -25.862
Base-Backbone interact. energy: -0.002
local terms energy: -32.249466
where:
bonds (distance) C4'-P energy: -5.386
bonds (distance) P-C4' energy: -6.681
flat angles C4'-P-C4' energy: -7.814
flat angles P-C4'-P energy: -5.844
tors. eta vs tors. theta energy: -6.524
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -90.095912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.095912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.108578 (E_RNA)
where:
Base-Base interactions energy: -59.611
where: short stacking energy: -20.688
Base-Backbone interact. energy: -1.448
local terms energy: -29.049829
where:
bonds (distance) C4'-P energy: -6.868
bonds (distance) P-C4' energy: -7.566
flat angles C4'-P-C4' energy: -5.926
flat angles P-C4'-P energy: -4.130
tors. eta vs tors. theta energy: -4.560
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -107.429972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.429972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.548886 (E_RNA)
where:
Base-Base interactions energy: -71.575
where: short stacking energy: -31.848
Base-Backbone interact. energy: -0.641
local terms energy: -35.333255
where:
bonds (distance) C4'-P energy: -8.528
bonds (distance) P-C4' energy: -8.898
flat angles C4'-P-C4' energy: -6.198
flat angles P-C4'-P energy: -4.364
tors. eta vs tors. theta energy: -7.345
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 21
Temperature: 0.950000
Total energy: -106.479836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.479836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.479836 (E_RNA)
where:
Base-Base interactions energy: -70.297
where: short stacking energy: -30.363
Base-Backbone interact. energy: -0.000
local terms energy: -36.183260
where:
bonds (distance) C4'-P energy: -8.727
bonds (distance) P-C4' energy: -9.120
flat angles C4'-P-C4' energy: -6.433
flat angles P-C4'-P energy: -4.797
tors. eta vs tors. theta energy: -7.106
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 21
Temperature: 1.000000
Total energy: -103.308316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.308316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.326939 (E_RNA)
where:
Base-Base interactions energy: -70.556
where: short stacking energy: -26.718
Base-Backbone interact. energy: -0.001
local terms energy: -32.770314
where:
bonds (distance) C4'-P energy: -7.294
bonds (distance) P-C4' energy: -9.585
flat angles C4'-P-C4' energy: -8.408
flat angles P-C4'-P energy: -1.380
tors. eta vs tors. theta energy: -6.104
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 21
Temperature: 1.050000
Total energy: -106.155197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.155197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.189909 (E_RNA)
where:
Base-Base interactions energy: -69.001
where: short stacking energy: -28.751
Base-Backbone interact. energy: -0.005
local terms energy: -37.184294
where:
bonds (distance) C4'-P energy: -7.054
bonds (distance) P-C4' energy: -8.802
flat angles C4'-P-C4' energy: -8.637
flat angles P-C4'-P energy: -5.451
tors. eta vs tors. theta energy: -7.241
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 21
Temperature: 1.100000
Total energy: -103.600059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.600059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.600059 (E_RNA)
where:
Base-Base interactions energy: -69.009
where: short stacking energy: -28.554
Base-Backbone interact. energy: -1.192
local terms energy: -33.398594
where:
bonds (distance) C4'-P energy: -4.629
bonds (distance) P-C4' energy: -8.640
flat angles C4'-P-C4' energy: -5.968
flat angles P-C4'-P energy: -5.966
tors. eta vs tors. theta energy: -8.194
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 21
Temperature: 1.150000
Total energy: -102.734276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.734276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.736495 (E_RNA)
where:
Base-Base interactions energy: -69.229
where: short stacking energy: -27.485
Base-Backbone interact. energy: -1.130
local terms energy: -32.377765
where:
bonds (distance) C4'-P energy: -5.989
bonds (distance) P-C4' energy: -7.960
flat angles C4'-P-C4' energy: -6.291
flat angles P-C4'-P energy: -4.402
tors. eta vs tors. theta energy: -7.735
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 21
Temperature: 1.200000
Total energy: -100.701700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.701700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.763226 (E_RNA)
where:
Base-Base interactions energy: -66.320
where: short stacking energy: -27.847
Base-Backbone interact. energy: -0.520
local terms energy: -33.923450
where:
bonds (distance) C4'-P energy: -3.734
bonds (distance) P-C4' energy: -8.640
flat angles C4'-P-C4' energy: -6.797
flat angles P-C4'-P energy: -5.544
tors. eta vs tors. theta energy: -9.208
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 21
Temperature: 1.250000
Total energy: -97.716716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.716716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.833071 (E_RNA)
where:
Base-Base interactions energy: -66.049
where: short stacking energy: -28.312
Base-Backbone interact. energy: -0.034
local terms energy: -31.749669
where:
bonds (distance) C4'-P energy: -5.730
bonds (distance) P-C4' energy: -7.058
flat angles C4'-P-C4' energy: -7.872
flat angles P-C4'-P energy: -4.442
tors. eta vs tors. theta energy: -6.648
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 21
Temperature: 1.300000
Total energy: -95.622301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.622301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.626374 (E_RNA)
where:
Base-Base interactions energy: -64.064
where: short stacking energy: -23.498
Base-Backbone interact. energy: -0.735
local terms energy: -30.827935
where:
bonds (distance) C4'-P energy: -5.791
bonds (distance) P-C4' energy: -8.876
flat angles C4'-P-C4' energy: -5.204
flat angles P-C4'-P energy: -4.076
tors. eta vs tors. theta energy: -6.880
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -93.690412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.690412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.833584 (E_RNA)
where:
Base-Base interactions energy: -63.250
where: short stacking energy: -22.389
Base-Backbone interact. energy: -0.045
local terms energy: -30.538535
where:
bonds (distance) C4'-P energy: -5.759
bonds (distance) P-C4' energy: -7.564
flat angles C4'-P-C4' energy: -6.757
flat angles P-C4'-P energy: -3.991
tors. eta vs tors. theta energy: -6.468
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -109.102193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.102193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.155961 (E_RNA)
where:
Base-Base interactions energy: -72.496
where: short stacking energy: -31.870
Base-Backbone interact. energy: -0.115
local terms energy: -36.544602
where:
bonds (distance) C4'-P energy: -8.263
bonds (distance) P-C4' energy: -9.818
flat angles C4'-P-C4' energy: -8.444
flat angles P-C4'-P energy: -5.520
tors. eta vs tors. theta energy: -4.500
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 22
Temperature: 0.950000
Total energy: -106.879883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.879883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.879883 (E_RNA)
where:
Base-Base interactions energy: -71.751
where: short stacking energy: -29.428
Base-Backbone interact. energy: -1.653
local terms energy: -33.476573
where:
bonds (distance) C4'-P energy: -7.873
bonds (distance) P-C4' energy: -7.622
flat angles C4'-P-C4' energy: -6.591
flat angles P-C4'-P energy: -6.211
tors. eta vs tors. theta energy: -5.179
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 22
Temperature: 1.000000
Total energy: -108.159858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.159858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.169273 (E_RNA)
where:
Base-Base interactions energy: -71.140
where: short stacking energy: -29.278
Base-Backbone interact. energy: -1.186
local terms energy: -35.843249
where:
bonds (distance) C4'-P energy: -6.643
bonds (distance) P-C4' energy: -9.299
flat angles C4'-P-C4' energy: -6.251
flat angles P-C4'-P energy: -4.366
tors. eta vs tors. theta energy: -9.284
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 22
Temperature: 1.050000
Total energy: -105.240310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.240310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.254903 (E_RNA)
where:
Base-Base interactions energy: -67.893
where: short stacking energy: -29.184
Base-Backbone interact. energy: -0.943
local terms energy: -36.418374
where:
bonds (distance) C4'-P energy: -7.186
bonds (distance) P-C4' energy: -8.020
flat angles C4'-P-C4' energy: -6.483
flat angles P-C4'-P energy: -5.204
tors. eta vs tors. theta energy: -9.525
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 22
Temperature: 1.100000
Total energy: -100.831447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.831447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.845470 (E_RNA)
where:
Base-Base interactions energy: -66.284
where: short stacking energy: -27.432
Base-Backbone interact. energy: -1.255
local terms energy: -33.306813
where:
bonds (distance) C4'-P energy: -7.800
bonds (distance) P-C4' energy: -7.266
flat angles C4'-P-C4' energy: -6.057
flat angles P-C4'-P energy: -5.252
tors. eta vs tors. theta energy: -6.932
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 22
Temperature: 1.150000
Total energy: -90.877224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.877224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.001657 (E_RNA)
where:
Base-Base interactions energy: -60.116
where: short stacking energy: -24.418
Base-Backbone interact. energy: 0.457
local terms energy: -31.342540
where:
bonds (distance) C4'-P energy: -7.506
bonds (distance) P-C4' energy: -7.094
flat angles C4'-P-C4' energy: -6.480
flat angles P-C4'-P energy: -4.631
tors. eta vs tors. theta energy: -5.632
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 22
Temperature: 1.200000
Total energy: -95.085468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.085468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.086901 (E_RNA)
where:
Base-Base interactions energy: -64.733
where: short stacking energy: -28.355
Base-Backbone interact. energy: -0.494
local terms energy: -29.859776
where:
bonds (distance) C4'-P energy: -6.469
bonds (distance) P-C4' energy: -8.389
flat angles C4'-P-C4' energy: -5.739
flat angles P-C4'-P energy: -4.363
tors. eta vs tors. theta energy: -4.899
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 22
Temperature: 1.250000
Total energy: -96.681220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.681220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.681220 (E_RNA)
where:
Base-Base interactions energy: -64.176
where: short stacking energy: -25.637
Base-Backbone interact. energy: -0.662
local terms energy: -31.843356
where:
bonds (distance) C4'-P energy: -8.342
bonds (distance) P-C4' energy: -8.244
flat angles C4'-P-C4' energy: -3.726
flat angles P-C4'-P energy: -7.088
tors. eta vs tors. theta energy: -4.444
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 22
Temperature: 1.300000
Total energy: -96.867581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.867581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.933298 (E_RNA)
where:
Base-Base interactions energy: -65.020
where: short stacking energy: -27.047
Base-Backbone interact. energy: -1.518
local terms energy: -30.394509
where:
bonds (distance) C4'-P energy: -5.179
bonds (distance) P-C4' energy: -5.613
flat angles C4'-P-C4' energy: -7.990
flat angles P-C4'-P energy: -4.242
tors. eta vs tors. theta energy: -7.371
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -92.924637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.924637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.985773 (E_RNA)
where:
Base-Base interactions energy: -65.052
where: short stacking energy: -27.777
Base-Backbone interact. energy: -0.001
local terms energy: -27.932815
where:
bonds (distance) C4'-P energy: -5.448
bonds (distance) P-C4' energy: -6.029
flat angles C4'-P-C4' energy: -5.639
flat angles P-C4'-P energy: -2.893
tors. eta vs tors. theta energy: -7.923
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -103.258795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.258795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.258795 (E_RNA)
where:
Base-Base interactions energy: -67.686
where: short stacking energy: -24.676
Base-Backbone interact. energy: -0.001
local terms energy: -35.572190
where:
bonds (distance) C4'-P energy: -7.828
bonds (distance) P-C4' energy: -8.146
flat angles C4'-P-C4' energy: -7.468
flat angles P-C4'-P energy: -6.676
tors. eta vs tors. theta energy: -5.454
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 23
Temperature: 0.950000
Total energy: -106.520409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.520409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.528744 (E_RNA)
where:
Base-Base interactions energy: -68.208
where: short stacking energy: -27.794
Base-Backbone interact. energy: -0.120
local terms energy: -38.200746
where:
bonds (distance) C4'-P energy: -7.498
bonds (distance) P-C4' energy: -8.597
flat angles C4'-P-C4' energy: -8.860
flat angles P-C4'-P energy: -3.829
tors. eta vs tors. theta energy: -9.417
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 23
Temperature: 1.000000
Total energy: -107.770079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.770079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.816967 (E_RNA)
where:
Base-Base interactions energy: -72.633
where: short stacking energy: -30.135
Base-Backbone interact. energy: -0.019
local terms energy: -35.164582
where:
bonds (distance) C4'-P energy: -7.480
bonds (distance) P-C4' energy: -8.633
flat angles C4'-P-C4' energy: -7.849
flat angles P-C4'-P energy: -3.240
tors. eta vs tors. theta energy: -7.962
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 23
Temperature: 1.050000
Total energy: -96.317952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.317952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.390137 (E_RNA)
where:
Base-Base interactions energy: -60.956
where: short stacking energy: -25.626
Base-Backbone interact. energy: -0.000
local terms energy: -35.433393
where:
bonds (distance) C4'-P energy: -6.585
bonds (distance) P-C4' energy: -9.094
flat angles C4'-P-C4' energy: -7.983
flat angles P-C4'-P energy: -4.789
tors. eta vs tors. theta energy: -6.983
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 23
Temperature: 1.100000
Total energy: -105.620629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.620629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.620629 (E_RNA)
where:
Base-Base interactions energy: -69.910
where: short stacking energy: -26.490
Base-Backbone interact. energy: -0.514
local terms energy: -35.195812
where:
bonds (distance) C4'-P energy: -7.133
bonds (distance) P-C4' energy: -7.950
flat angles C4'-P-C4' energy: -7.472
flat angles P-C4'-P energy: -5.550
tors. eta vs tors. theta energy: -7.091
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 23
Temperature: 1.150000
Total energy: -101.996145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.996145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.017292 (E_RNA)
where:
Base-Base interactions energy: -69.870
where: short stacking energy: -28.598
Base-Backbone interact. energy: -0.273
local terms energy: -31.874048
where:
bonds (distance) C4'-P energy: -6.979
bonds (distance) P-C4' energy: -5.818
flat angles C4'-P-C4' energy: -5.944
flat angles P-C4'-P energy: -4.396
tors. eta vs tors. theta energy: -8.737
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 23
Temperature: 1.200000
Total energy: -97.698185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.698185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.721700 (E_RNA)
where:
Base-Base interactions energy: -67.722
where: short stacking energy: -25.103
Base-Backbone interact. energy: -1.980
local terms energy: -28.019421
where:
bonds (distance) C4'-P energy: -6.135
bonds (distance) P-C4' energy: -7.971
flat angles C4'-P-C4' energy: -3.805
flat angles P-C4'-P energy: -5.025
tors. eta vs tors. theta energy: -5.082
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 23
Temperature: 1.250000
Total energy: -99.375749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.375749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.575589 (E_RNA)
where:
Base-Base interactions energy: -65.185
where: short stacking energy: -27.179
Base-Backbone interact. energy: -0.012
local terms energy: -34.378649
where:
bonds (distance) C4'-P energy: -8.325
bonds (distance) P-C4' energy: -8.637
flat angles C4'-P-C4' energy: -7.192
flat angles P-C4'-P energy: -5.450
tors. eta vs tors. theta energy: -4.775
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 23
Temperature: 1.300000
Total energy: -97.930865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.930865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.952960 (E_RNA)
where:
Base-Base interactions energy: -66.169
where: short stacking energy: -27.206
Base-Backbone interact. energy: -0.088
local terms energy: -31.696352
where:
bonds (distance) C4'-P energy: -8.689
bonds (distance) P-C4' energy: -4.079
flat angles C4'-P-C4' energy: -5.267
flat angles P-C4'-P energy: -5.294
tors. eta vs tors. theta energy: -8.367
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -86.406519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.406519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.497277 (E_RNA)
where:
Base-Base interactions energy: -56.491
where: short stacking energy: -26.486
Base-Backbone interact. energy: -0.000
local terms energy: -30.006057
where:
bonds (distance) C4'-P energy: -7.970
bonds (distance) P-C4' energy: -6.904
flat angles C4'-P-C4' energy: -3.089
flat angles P-C4'-P energy: -5.613
tors. eta vs tors. theta energy: -6.431
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -108.641345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.641345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.649551 (E_RNA)
where:
Base-Base interactions energy: -70.753
where: short stacking energy: -28.408
Base-Backbone interact. energy: -1.014
local terms energy: -36.883171
where:
bonds (distance) C4'-P energy: -8.805
bonds (distance) P-C4' energy: -8.407
flat angles C4'-P-C4' energy: -7.401
flat angles P-C4'-P energy: -7.146
tors. eta vs tors. theta energy: -5.123
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 24
Temperature: 0.950000
Total energy: -104.206782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.206782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.206782 (E_RNA)
where:
Base-Base interactions energy: -68.137
where: short stacking energy: -32.902
Base-Backbone interact. energy: -0.001
local terms energy: -36.068150
where:
bonds (distance) C4'-P energy: -8.379
bonds (distance) P-C4' energy: -7.947
flat angles C4'-P-C4' energy: -6.785
flat angles P-C4'-P energy: -5.164
tors. eta vs tors. theta energy: -7.793
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 24
Temperature: 1.000000
Total energy: -97.112294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.112294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.131941 (E_RNA)
where:
Base-Base interactions energy: -68.401
where: short stacking energy: -27.179
Base-Backbone interact. energy: -0.103
local terms energy: -28.627702
where:
bonds (distance) C4'-P energy: -6.805
bonds (distance) P-C4' energy: -7.566
flat angles C4'-P-C4' energy: -5.597
flat angles P-C4'-P energy: -3.618
tors. eta vs tors. theta energy: -5.042
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 24
Temperature: 1.050000
Total energy: -103.101625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.101625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.106493 (E_RNA)
where:
Base-Base interactions energy: -71.497
where: short stacking energy: -30.139
Base-Backbone interact. energy: -0.801
local terms energy: -30.808302
where:
bonds (distance) C4'-P energy: -7.820
bonds (distance) P-C4' energy: -6.765
flat angles C4'-P-C4' energy: -7.752
flat angles P-C4'-P energy: -1.625
tors. eta vs tors. theta energy: -6.846
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 24
Temperature: 1.100000
Total energy: -98.324401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.324401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.324401 (E_RNA)
where:
Base-Base interactions energy: -66.494
where: short stacking energy: -26.206
Base-Backbone interact. energy: 0.592
local terms energy: -32.422569
where:
bonds (distance) C4'-P energy: -7.671
bonds (distance) P-C4' energy: -6.756
flat angles C4'-P-C4' energy: -8.445
flat angles P-C4'-P energy: -3.891
tors. eta vs tors. theta energy: -5.660
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 24
Temperature: 1.150000
Total energy: -98.119154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.119154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.194993 (E_RNA)
where:
Base-Base interactions energy: -61.835
where: short stacking energy: -30.237
Base-Backbone interact. energy: -0.003
local terms energy: -36.357501
where:
bonds (distance) C4'-P energy: -8.937
bonds (distance) P-C4' energy: -8.633
flat angles C4'-P-C4' energy: -7.146
flat angles P-C4'-P energy: -6.738
tors. eta vs tors. theta energy: -4.902
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 24
Temperature: 1.200000
Total energy: -101.912864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.912864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.006297 (E_RNA)
where:
Base-Base interactions energy: -66.144
where: short stacking energy: -27.851
Base-Backbone interact. energy: -0.428
local terms energy: -35.434159
where:
bonds (distance) C4'-P energy: -7.658
bonds (distance) P-C4' energy: -9.295
flat angles C4'-P-C4' energy: -6.076
flat angles P-C4'-P energy: -3.681
tors. eta vs tors. theta energy: -8.723
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 24
Temperature: 1.250000
Total energy: -104.623576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.623576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.626634 (E_RNA)
where:
Base-Base interactions energy: -68.066
where: short stacking energy: -28.625
Base-Backbone interact. energy: -0.645
local terms energy: -35.915564
where:
bonds (distance) C4'-P energy: -6.839
bonds (distance) P-C4' energy: -6.128
flat angles C4'-P-C4' energy: -8.715
flat angles P-C4'-P energy: -6.096
tors. eta vs tors. theta energy: -8.138
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 24
Temperature: 1.300000
Total energy: -97.024536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.024536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.059210 (E_RNA)
where:
Base-Base interactions energy: -61.627
where: short stacking energy: -25.776
Base-Backbone interact. energy: -0.587
local terms energy: -34.844559
where:
bonds (distance) C4'-P energy: -8.040
bonds (distance) P-C4' energy: -8.023
flat angles C4'-P-C4' energy: -7.986
flat angles P-C4'-P energy: -3.428
tors. eta vs tors. theta energy: -7.368
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -95.195155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.195155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.248702 (E_RNA)
where:
Base-Base interactions energy: -58.649
where: short stacking energy: -27.646
Base-Backbone interact. energy: -0.000
local terms energy: -36.600137
where:
bonds (distance) C4'-P energy: -7.356
bonds (distance) P-C4' energy: -6.843
flat angles C4'-P-C4' energy: -7.404
flat angles P-C4'-P energy: -6.152
tors. eta vs tors. theta energy: -8.846
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -109.030267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.030267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.030267 (E_RNA)
where:
Base-Base interactions energy: -73.501
where: short stacking energy: -27.346
Base-Backbone interact. energy: -0.017
local terms energy: -35.512426
where:
bonds (distance) C4'-P energy: -8.441
bonds (distance) P-C4' energy: -5.914
flat angles C4'-P-C4' energy: -8.130
flat angles P-C4'-P energy: -5.998
tors. eta vs tors. theta energy: -7.030
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 25
Temperature: 0.950000
Total energy: -105.677992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.677992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.733475 (E_RNA)
where:
Base-Base interactions energy: -69.754
where: short stacking energy: -30.170
Base-Backbone interact. energy: -0.431
local terms energy: -35.548069
where:
bonds (distance) C4'-P energy: -7.054
bonds (distance) P-C4' energy: -7.302
flat angles C4'-P-C4' energy: -7.666
flat angles P-C4'-P energy: -6.060
tors. eta vs tors. theta energy: -7.467
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 25
Temperature: 1.000000
Total energy: -102.411518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.411518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.449263 (E_RNA)
where:
Base-Base interactions energy: -67.949
where: short stacking energy: -27.413
Base-Backbone interact. energy: -0.691
local terms energy: -33.809468
where:
bonds (distance) C4'-P energy: -6.834
bonds (distance) P-C4' energy: -8.637
flat angles C4'-P-C4' energy: -7.145
flat angles P-C4'-P energy: -5.467
tors. eta vs tors. theta energy: -5.726
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 25
Temperature: 1.050000
Total energy: -104.330594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.330594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.427275 (E_RNA)
where:
Base-Base interactions energy: -70.441
where: short stacking energy: -28.981
Base-Backbone interact. energy: -0.007
local terms energy: -33.979329
where:
bonds (distance) C4'-P energy: -6.078
bonds (distance) P-C4' energy: -9.112
flat angles C4'-P-C4' energy: -8.255
flat angles P-C4'-P energy: -2.632
tors. eta vs tors. theta energy: -7.903
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -105.911505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.911505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.911505 (E_RNA)
where:
Base-Base interactions energy: -70.036
where: short stacking energy: -31.475
Base-Backbone interact. energy: -0.956
local terms energy: -34.919696
where:
bonds (distance) C4'-P energy: -5.050
bonds (distance) P-C4' energy: -9.059
flat angles C4'-P-C4' energy: -8.765
flat angles P-C4'-P energy: -5.373
tors. eta vs tors. theta energy: -6.672
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 25
Temperature: 1.150000
Total energy: -98.510810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.510810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.510810 (E_RNA)
where:
Base-Base interactions energy: -62.654
where: short stacking energy: -20.379
Base-Backbone interact. energy: -0.752
local terms energy: -35.104414
where:
bonds (distance) C4'-P energy: -6.408
bonds (distance) P-C4' energy: -7.090
flat angles C4'-P-C4' energy: -8.844
flat angles P-C4'-P energy: -4.587
tors. eta vs tors. theta energy: -8.175
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 25
Temperature: 1.200000
Total energy: -99.483409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.483409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.500080 (E_RNA)
where:
Base-Base interactions energy: -65.737
where: short stacking energy: -30.026
Base-Backbone interact. energy: -0.000
local terms energy: -33.763308
where:
bonds (distance) C4'-P energy: -7.903
bonds (distance) P-C4' energy: -8.352
flat angles C4'-P-C4' energy: -3.190
flat angles P-C4'-P energy: -5.268
tors. eta vs tors. theta energy: -9.050
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 25
Temperature: 1.250000
Total energy: -95.792010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.792010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.886394 (E_RNA)
where:
Base-Base interactions energy: -64.115
where: short stacking energy: -26.565
Base-Backbone interact. energy: -1.149
local terms energy: -30.622228
where:
bonds (distance) C4'-P energy: -5.120
bonds (distance) P-C4' energy: -8.048
flat angles C4'-P-C4' energy: -3.115
flat angles P-C4'-P energy: -6.180
tors. eta vs tors. theta energy: -8.159
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 25
Temperature: 1.300000
Total energy: -90.568075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.568075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.724629 (E_RNA)
where:
Base-Base interactions energy: -61.286
where: short stacking energy: -25.294
Base-Backbone interact. energy: -0.468
local terms energy: -28.970590
where:
bonds (distance) C4'-P energy: -6.408
bonds (distance) P-C4' energy: -9.131
flat angles C4'-P-C4' energy: -4.850
flat angles P-C4'-P energy: -4.870
tors. eta vs tors. theta energy: -3.712
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -86.216222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.216222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.281807 (E_RNA)
where:
Base-Base interactions energy: -63.409
where: short stacking energy: -26.837
Base-Backbone interact. energy: 0.399
local terms energy: -23.271781
where:
bonds (distance) C4'-P energy: -4.673
bonds (distance) P-C4' energy: -6.693
flat angles C4'-P-C4' energy: -6.039
flat angles P-C4'-P energy: -1.759
tors. eta vs tors. theta energy: -4.108
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -106.831626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.831626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.849456 (E_RNA)
where:
Base-Base interactions energy: -71.771
where: short stacking energy: -29.594
Base-Backbone interact. energy: -0.695
local terms energy: -34.382496
where:
bonds (distance) C4'-P energy: -6.176
bonds (distance) P-C4' energy: -6.168
flat angles C4'-P-C4' energy: -8.162
flat angles P-C4'-P energy: -4.530
tors. eta vs tors. theta energy: -9.347
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 26
Temperature: 0.950000
Total energy: -106.778358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.778358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.778358 (E_RNA)
where:
Base-Base interactions energy: -69.944
where: short stacking energy: -26.493
Base-Backbone interact. energy: -0.015
local terms energy: -36.819032
where:
bonds (distance) C4'-P energy: -7.542
bonds (distance) P-C4' energy: -8.873
flat angles C4'-P-C4' energy: -7.945
flat angles P-C4'-P energy: -5.185
tors. eta vs tors. theta energy: -7.274
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 26
Temperature: 1.000000
Total energy: -98.734682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.734682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.757236 (E_RNA)
where:
Base-Base interactions energy: -64.558
where: short stacking energy: -24.152
Base-Backbone interact. energy: -0.364
local terms energy: -33.835213
where:
bonds (distance) C4'-P energy: -6.761
bonds (distance) P-C4' energy: -8.873
flat angles C4'-P-C4' energy: -8.655
flat angles P-C4'-P energy: -4.570
tors. eta vs tors. theta energy: -4.977
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 26
Temperature: 1.050000
Total energy: -106.558700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.558700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.659772 (E_RNA)
where:
Base-Base interactions energy: -67.816
where: short stacking energy: -29.303
Base-Backbone interact. energy: -0.000
local terms energy: -38.843180
where:
bonds (distance) C4'-P energy: -8.590
bonds (distance) P-C4' energy: -8.823
flat angles C4'-P-C4' energy: -9.167
flat angles P-C4'-P energy: -4.936
tors. eta vs tors. theta energy: -7.327
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 26
Temperature: 1.100000
Total energy: -102.858071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.858071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.858071 (E_RNA)
where:
Base-Base interactions energy: -64.254
where: short stacking energy: -25.517
Base-Backbone interact. energy: -1.446
local terms energy: -37.157914
where:
bonds (distance) C4'-P energy: -7.560
bonds (distance) P-C4' energy: -8.411
flat angles C4'-P-C4' energy: -8.342
flat angles P-C4'-P energy: -5.566
tors. eta vs tors. theta energy: -7.280
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 26
Temperature: 1.150000
Total energy: -102.892675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.892675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.895286 (E_RNA)
where:
Base-Base interactions energy: -66.456
where: short stacking energy: -27.224
Base-Backbone interact. energy: -0.027
local terms energy: -36.412914
where:
bonds (distance) C4'-P energy: -6.921
bonds (distance) P-C4' energy: -7.593
flat angles C4'-P-C4' energy: -8.750
flat angles P-C4'-P energy: -4.093
tors. eta vs tors. theta energy: -9.055
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 26
Temperature: 1.200000
Total energy: -96.703134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.703134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.739925 (E_RNA)
where:
Base-Base interactions energy: -62.167
where: short stacking energy: -22.580
Base-Backbone interact. energy: -0.012
local terms energy: -34.561630
where:
bonds (distance) C4'-P energy: -7.808
bonds (distance) P-C4' energy: -7.548
flat angles C4'-P-C4' energy: -6.958
flat angles P-C4'-P energy: -4.709
tors. eta vs tors. theta energy: -7.539
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 26
Temperature: 1.250000
Total energy: -98.657420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.657420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.700906 (E_RNA)
where:
Base-Base interactions energy: -59.544
where: short stacking energy: -24.492
Base-Backbone interact. energy: -1.546
local terms energy: -37.611558
where:
bonds (distance) C4'-P energy: -8.921
bonds (distance) P-C4' energy: -7.488
flat angles C4'-P-C4' energy: -7.240
flat angles P-C4'-P energy: -6.287
tors. eta vs tors. theta energy: -7.675
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 26
Temperature: 1.300000
Total energy: -94.414545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.414545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.414545 (E_RNA)
where:
Base-Base interactions energy: -63.641
where: short stacking energy: -22.575
Base-Backbone interact. energy: -0.257
local terms energy: -30.516563
where:
bonds (distance) C4'-P energy: -6.338
bonds (distance) P-C4' energy: -8.294
flat angles C4'-P-C4' energy: -6.013
flat angles P-C4'-P energy: -5.640
tors. eta vs tors. theta energy: -4.232
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -92.279660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.279660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.282774 (E_RNA)
where:
Base-Base interactions energy: -58.158
where: short stacking energy: -23.746
Base-Backbone interact. energy: -0.347
local terms energy: -33.778611
where:
bonds (distance) C4'-P energy: -5.547
bonds (distance) P-C4' energy: -8.302
flat angles C4'-P-C4' energy: -8.808
flat angles P-C4'-P energy: -3.933
tors. eta vs tors. theta energy: -7.189
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -110.863835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.863835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.898262 (E_RNA)
where:
Base-Base interactions energy: -73.741
where: short stacking energy: -29.839
Base-Backbone interact. energy: -0.002
local terms energy: -37.155759
where:
bonds (distance) C4'-P energy: -7.526
bonds (distance) P-C4' energy: -8.901
flat angles C4'-P-C4' energy: -8.550
flat angles P-C4'-P energy: -3.304
tors. eta vs tors. theta energy: -8.875
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 27
Temperature: 0.950000
Total energy: -105.499792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.499792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.513101 (E_RNA)
where:
Base-Base interactions energy: -67.830
where: short stacking energy: -28.582
Base-Backbone interact. energy: -1.005
local terms energy: -36.678044
where:
bonds (distance) C4'-P energy: -8.503
bonds (distance) P-C4' energy: -7.100
flat angles C4'-P-C4' energy: -7.412
flat angles P-C4'-P energy: -6.092
tors. eta vs tors. theta energy: -7.571
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 27
Temperature: 1.000000
Total energy: -107.136970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.136970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.137525 (E_RNA)
where:
Base-Base interactions energy: -71.500
where: short stacking energy: -30.661
Base-Backbone interact. energy: -0.356
local terms energy: -35.281655
where:
bonds (distance) C4'-P energy: -6.503
bonds (distance) P-C4' energy: -6.195
flat angles C4'-P-C4' energy: -7.786
flat angles P-C4'-P energy: -5.543
tors. eta vs tors. theta energy: -9.254
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 27
Temperature: 1.050000
Total energy: -105.113336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.113336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.141418 (E_RNA)
where:
Base-Base interactions energy: -71.537
where: short stacking energy: -29.835
Base-Backbone interact. energy: -0.000
local terms energy: -33.604469
where:
bonds (distance) C4'-P energy: -5.871
bonds (distance) P-C4' energy: -9.317
flat angles C4'-P-C4' energy: -6.683
flat angles P-C4'-P energy: -3.179
tors. eta vs tors. theta energy: -8.555
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -103.646921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.646921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.663059 (E_RNA)
where:
Base-Base interactions energy: -67.415
where: short stacking energy: -26.359
Base-Backbone interact. energy: -0.998
local terms energy: -35.249997
where:
bonds (distance) C4'-P energy: -7.311
bonds (distance) P-C4' energy: -8.379
flat angles C4'-P-C4' energy: -6.274
flat angles P-C4'-P energy: -5.907
tors. eta vs tors. theta energy: -7.379
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 27
Temperature: 1.150000
Total energy: -99.672075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.672075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.705066 (E_RNA)
where:
Base-Base interactions energy: -65.058
where: short stacking energy: -26.952
Base-Backbone interact. energy: -0.269
local terms energy: -34.377899
where:
bonds (distance) C4'-P energy: -6.230
bonds (distance) P-C4' energy: -9.094
flat angles C4'-P-C4' energy: -6.606
flat angles P-C4'-P energy: -6.376
tors. eta vs tors. theta energy: -6.071
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 27
Temperature: 1.200000
Total energy: -92.790061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.790061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.790061 (E_RNA)
where:
Base-Base interactions energy: -59.295
where: short stacking energy: -23.483
Base-Backbone interact. energy: 0.171
local terms energy: -33.665748
where:
bonds (distance) C4'-P energy: -8.503
bonds (distance) P-C4' energy: -9.131
flat angles C4'-P-C4' energy: -7.595
flat angles P-C4'-P energy: -3.938
tors. eta vs tors. theta energy: -4.499
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 27
Temperature: 1.250000
Total energy: -94.498453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.498453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.641199 (E_RNA)
where:
Base-Base interactions energy: -65.021
where: short stacking energy: -24.975
Base-Backbone interact. energy: -0.009
local terms energy: -29.611103
where:
bonds (distance) C4'-P energy: -7.059
bonds (distance) P-C4' energy: -6.249
flat angles C4'-P-C4' energy: -4.260
flat angles P-C4'-P energy: -5.074
tors. eta vs tors. theta energy: -6.969
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 27
Temperature: 1.300000
Total energy: -94.374997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.374997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.391915 (E_RNA)
where:
Base-Base interactions energy: -65.174
where: short stacking energy: -23.929
Base-Backbone interact. energy: -1.452
local terms energy: -27.765983
where:
bonds (distance) C4'-P energy: -6.433
bonds (distance) P-C4' energy: -7.865
flat angles C4'-P-C4' energy: -5.498
flat angles P-C4'-P energy: -3.177
tors. eta vs tors. theta energy: -4.793
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -89.262874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.262874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.422626 (E_RNA)
where:
Base-Base interactions energy: -61.662
where: short stacking energy: -30.210
Base-Backbone interact. energy: -0.000
local terms energy: -27.760453
where:
bonds (distance) C4'-P energy: -6.313
bonds (distance) P-C4' energy: -7.105
flat angles C4'-P-C4' energy: -3.419
flat angles P-C4'-P energy: -4.086
tors. eta vs tors. theta energy: -6.837
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -108.724243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.724243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.724243 (E_RNA)
where:
Base-Base interactions energy: -70.505
where: short stacking energy: -26.360
Base-Backbone interact. energy: -0.878
local terms energy: -37.341736
where:
bonds (distance) C4'-P energy: -8.395
bonds (distance) P-C4' energy: -8.183
flat angles C4'-P-C4' energy: -7.323
flat angles P-C4'-P energy: -6.274
tors. eta vs tors. theta energy: -7.167
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 28
Temperature: 0.950000
Total energy: -109.345245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.345245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.403018 (E_RNA)
where:
Base-Base interactions energy: -74.124
where: short stacking energy: -28.741
Base-Backbone interact. energy: -1.067
local terms energy: -34.212130
where:
bonds (distance) C4'-P energy: -8.325
bonds (distance) P-C4' energy: -7.315
flat angles C4'-P-C4' energy: -6.329
flat angles P-C4'-P energy: -3.408
tors. eta vs tors. theta energy: -8.835
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 28
Temperature: 1.000000
Total energy: -103.417965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.417965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.475373 (E_RNA)
where:
Base-Base interactions energy: -70.808
where: short stacking energy: -31.376
Base-Backbone interact. energy: -0.006
local terms energy: -32.661279
where:
bonds (distance) C4'-P energy: -7.766
bonds (distance) P-C4' energy: -8.115
flat angles C4'-P-C4' energy: -4.114
flat angles P-C4'-P energy: -5.071
tors. eta vs tors. theta energy: -7.595
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 28
Temperature: 1.050000
Total energy: -103.440935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.440935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.440935 (E_RNA)
where:
Base-Base interactions energy: -69.898
where: short stacking energy: -27.118
Base-Backbone interact. energy: -0.166
local terms energy: -33.376145
where:
bonds (distance) C4'-P energy: -8.226
bonds (distance) P-C4' energy: -7.336
flat angles C4'-P-C4' energy: -7.034
flat angles P-C4'-P energy: -4.592
tors. eta vs tors. theta energy: -6.189
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -97.269090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.269090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.275093 (E_RNA)
where:
Base-Base interactions energy: -67.528
where: short stacking energy: -26.593
Base-Backbone interact. energy: -0.388
local terms energy: -29.358504
where:
bonds (distance) C4'-P energy: -5.298
bonds (distance) P-C4' energy: -9.137
flat angles C4'-P-C4' energy: -6.159
flat angles P-C4'-P energy: -2.742
tors. eta vs tors. theta energy: -6.022
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 28
Temperature: 1.150000
Total energy: -100.344797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.344797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.351498 (E_RNA)
where:
Base-Base interactions energy: -64.807
where: short stacking energy: -24.757
Base-Backbone interact. energy: -0.296
local terms energy: -35.248529
where:
bonds (distance) C4'-P energy: -8.068
bonds (distance) P-C4' energy: -7.724
flat angles C4'-P-C4' energy: -7.178
flat angles P-C4'-P energy: -6.600
tors. eta vs tors. theta energy: -5.680
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 28
Temperature: 1.200000
Total energy: -101.964845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.964845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.066437 (E_RNA)
where:
Base-Base interactions energy: -67.786
where: short stacking energy: -31.275
Base-Backbone interact. energy: -0.045
local terms energy: -34.236301
where:
bonds (distance) C4'-P energy: -8.474
bonds (distance) P-C4' energy: -4.170
flat angles C4'-P-C4' energy: -8.655
flat angles P-C4'-P energy: -5.227
tors. eta vs tors. theta energy: -7.710
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 28
Temperature: 1.250000
Total energy: -99.030741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.030741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.112349 (E_RNA)
where:
Base-Base interactions energy: -67.566
where: short stacking energy: -27.796
Base-Backbone interact. energy: -0.020
local terms energy: -31.527106
where:
bonds (distance) C4'-P energy: -7.311
bonds (distance) P-C4' energy: -8.507
flat angles C4'-P-C4' energy: -6.938
flat angles P-C4'-P energy: -2.761
tors. eta vs tors. theta energy: -6.011
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 28
Temperature: 1.300000
Total energy: -89.364262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.364262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.387941 (E_RNA)
where:
Base-Base interactions energy: -60.893
where: short stacking energy: -20.375
Base-Backbone interact. energy: -0.062
local terms energy: -28.432936
where:
bonds (distance) C4'-P energy: -4.984
bonds (distance) P-C4' energy: -5.852
flat angles C4'-P-C4' energy: -7.116
flat angles P-C4'-P energy: -4.637
tors. eta vs tors. theta energy: -5.844
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -90.639200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.639200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.678990 (E_RNA)
where:
Base-Base interactions energy: -63.427
where: short stacking energy: -22.793
Base-Backbone interact. energy: -0.611
local terms energy: -26.640398
where:
bonds (distance) C4'-P energy: -5.456
bonds (distance) P-C4' energy: -9.578
flat angles C4'-P-C4' energy: -4.643
flat angles P-C4'-P energy: -1.136
tors. eta vs tors. theta energy: -5.828
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -100.570964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.570964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.570964 (E_RNA)
where:
Base-Base interactions energy: -66.945
where: short stacking energy: -22.355
Base-Backbone interact. energy: -0.354
local terms energy: -33.271597
where:
bonds (distance) C4'-P energy: -7.302
bonds (distance) P-C4' energy: -8.774
flat angles C4'-P-C4' energy: -7.391
flat angles P-C4'-P energy: -5.314
tors. eta vs tors. theta energy: -4.490
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 29
Temperature: 0.950000
Total energy: -106.457644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.457644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.457644 (E_RNA)
where:
Base-Base interactions energy: -70.737
where: short stacking energy: -30.642
Base-Backbone interact. energy: -0.162
local terms energy: -35.558789
where:
bonds (distance) C4'-P energy: -8.093
bonds (distance) P-C4' energy: -7.063
flat angles C4'-P-C4' energy: -8.061
flat angles P-C4'-P energy: -6.296
tors. eta vs tors. theta energy: -6.045
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 29
Temperature: 1.000000
Total energy: -103.941990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.941990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.077819 (E_RNA)
where:
Base-Base interactions energy: -67.643
where: short stacking energy: -28.507
Base-Backbone interact. energy: -0.498
local terms energy: -35.937079
where:
bonds (distance) C4'-P energy: -7.356
bonds (distance) P-C4' energy: -8.115
flat angles C4'-P-C4' energy: -6.380
flat angles P-C4'-P energy: -6.717
tors. eta vs tors. theta energy: -7.368
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 29
Temperature: 1.050000
Total energy: -102.865826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.865826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.865826 (E_RNA)
where:
Base-Base interactions energy: -70.697
where: short stacking energy: -31.280
Base-Backbone interact. energy: -1.468
local terms energy: -30.701075
where:
bonds (distance) C4'-P energy: -6.904
bonds (distance) P-C4' energy: -6.036
flat angles C4'-P-C4' energy: -5.525
flat angles P-C4'-P energy: -5.183
tors. eta vs tors. theta energy: -7.053
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 29
Temperature: 1.100000
Total energy: -104.026337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.026337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.126308 (E_RNA)
where:
Base-Base interactions energy: -70.248
where: short stacking energy: -29.060
Base-Backbone interact. energy: -1.082
local terms energy: -32.797232
where:
bonds (distance) C4'-P energy: -6.487
bonds (distance) P-C4' energy: -7.950
flat angles C4'-P-C4' energy: -7.179
flat angles P-C4'-P energy: -5.936
tors. eta vs tors. theta energy: -5.245
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 29
Temperature: 1.150000
Total energy: -96.918083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.918083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.934628 (E_RNA)
where:
Base-Base interactions energy: -65.028
where: short stacking energy: -25.367
Base-Backbone interact. energy: -1.098
local terms energy: -30.808799
where:
bonds (distance) C4'-P energy: -7.480
bonds (distance) P-C4' energy: -7.720
flat angles C4'-P-C4' energy: -7.269
flat angles P-C4'-P energy: -1.809
tors. eta vs tors. theta energy: -6.530
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 29
Temperature: 1.200000
Total energy: -101.842238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.842238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.883455 (E_RNA)
where:
Base-Base interactions energy: -66.252
where: short stacking energy: -22.367
Base-Backbone interact. energy: -0.372
local terms energy: -35.259800
where:
bonds (distance) C4'-P energy: -7.286
bonds (distance) P-C4' energy: -8.894
flat angles C4'-P-C4' energy: -7.982
flat angles P-C4'-P energy: -4.798
tors. eta vs tors. theta energy: -6.299
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 29
Temperature: 1.250000
Total energy: -94.170543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.170543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.212137 (E_RNA)
where:
Base-Base interactions energy: -66.778
where: short stacking energy: -29.481
Base-Backbone interact. energy: -0.101
local terms energy: -27.333454
where:
bonds (distance) C4'-P energy: -4.230
bonds (distance) P-C4' energy: -7.330
flat angles C4'-P-C4' energy: -5.594
flat angles P-C4'-P energy: -4.085
tors. eta vs tors. theta energy: -6.095
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 29
Temperature: 1.300000
Total energy: -92.651773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.651773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.398613 (E_RNA)
where:
Base-Base interactions energy: -58.697
where: short stacking energy: -22.148
Base-Backbone interact. energy: -0.762
local terms energy: -33.939586
where:
bonds (distance) C4'-P energy: -7.090
bonds (distance) P-C4' energy: -6.459
flat angles C4'-P-C4' energy: -8.204
flat angles P-C4'-P energy: -6.120
tors. eta vs tors. theta energy: -6.067
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -92.326642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.326642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.390753 (E_RNA)
where:
Base-Base interactions energy: -66.639
where: short stacking energy: -28.955
Base-Backbone interact. energy: -0.014
local terms energy: -25.737558
where:
bonds (distance) C4'-P energy: -4.334
bonds (distance) P-C4' energy: -5.006
flat angles C4'-P-C4' energy: -3.928
flat angles P-C4'-P energy: -4.969
tors. eta vs tors. theta energy: -7.502
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -109.867628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.867628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.918605 (E_RNA)
where:
Base-Base interactions energy: -70.071
where: short stacking energy: -28.238
Base-Backbone interact. energy: -2.253
local terms energy: -37.594358
where:
bonds (distance) C4'-P energy: -7.854
bonds (distance) P-C4' energy: -7.391
flat angles C4'-P-C4' energy: -6.584
flat angles P-C4'-P energy: -6.846
tors. eta vs tors. theta energy: -8.919
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 30
Temperature: 0.950000
Total energy: -110.261434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.261434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.261434 (E_RNA)
where:
Base-Base interactions energy: -70.712
where: short stacking energy: -27.995
Base-Backbone interact. energy: -1.470
local terms energy: -38.079394
where:
bonds (distance) C4'-P energy: -7.774
bonds (distance) P-C4' energy: -9.131
flat angles C4'-P-C4' energy: -7.618
flat angles P-C4'-P energy: -7.045
tors. eta vs tors. theta energy: -6.512
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 30
Temperature: 1.000000
Total energy: -105.633409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.633409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.633409 (E_RNA)
where:
Base-Base interactions energy: -67.231
where: short stacking energy: -26.591
Base-Backbone interact. energy: -0.047
local terms energy: -38.355402
where:
bonds (distance) C4'-P energy: -6.929
bonds (distance) P-C4' energy: -7.957
flat angles C4'-P-C4' energy: -8.538
flat angles P-C4'-P energy: -6.136
tors. eta vs tors. theta energy: -8.796
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -104.492063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.492063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.504125 (E_RNA)
where:
Base-Base interactions energy: -64.536
where: short stacking energy: -29.217
Base-Backbone interact. energy: -0.001
local terms energy: -39.967483
where:
bonds (distance) C4'-P energy: -9.020
bonds (distance) P-C4' energy: -8.898
flat angles C4'-P-C4' energy: -7.676
flat angles P-C4'-P energy: -6.651
tors. eta vs tors. theta energy: -7.722
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 30
Temperature: 1.100000
Total energy: -103.527960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.527960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.527960 (E_RNA)
where:
Base-Base interactions energy: -69.139
where: short stacking energy: -27.506
Base-Backbone interact. energy: -2.162
local terms energy: -32.226951
where:
bonds (distance) C4'-P energy: -6.379
bonds (distance) P-C4' energy: -8.830
flat angles C4'-P-C4' energy: -5.938
flat angles P-C4'-P energy: -6.185
tors. eta vs tors. theta energy: -4.895
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 30
Temperature: 1.150000
Total energy: -100.311093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.311093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.351226 (E_RNA)
where:
Base-Base interactions energy: -64.786
where: short stacking energy: -28.110
Base-Backbone interact. energy: -0.730
local terms energy: -34.835034
where:
bonds (distance) C4'-P energy: -5.241
bonds (distance) P-C4' energy: -9.320
flat angles C4'-P-C4' energy: -8.376
flat angles P-C4'-P energy: -5.976
tors. eta vs tors. theta energy: -5.923
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 30
Temperature: 1.200000
Total energy: -93.106390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.106390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.241967 (E_RNA)
where:
Base-Base interactions energy: -62.224
where: short stacking energy: -22.208
Base-Backbone interact. energy: -0.003
local terms energy: -31.015292
where:
bonds (distance) C4'-P energy: -5.866
bonds (distance) P-C4' energy: -5.738
flat angles C4'-P-C4' energy: -8.421
flat angles P-C4'-P energy: -5.274
tors. eta vs tors. theta energy: -5.718
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 30
Temperature: 1.250000
Total energy: -94.157059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.157059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.202372 (E_RNA)
where:
Base-Base interactions energy: -61.527
where: short stacking energy: -24.618
Base-Backbone interact. energy: -0.040
local terms energy: -32.635060
where:
bonds (distance) C4'-P energy: -3.928
bonds (distance) P-C4' energy: -8.017
flat angles C4'-P-C4' energy: -8.225
flat angles P-C4'-P energy: -5.000
tors. eta vs tors. theta energy: -7.465
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 30
Temperature: 1.300000
Total energy: -92.486001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.486001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.486001 (E_RNA)
where:
Base-Base interactions energy: -61.218
where: short stacking energy: -21.054
Base-Backbone interact. energy: -0.016
local terms energy: -31.252013
where:
bonds (distance) C4'-P energy: -8.805
bonds (distance) P-C4' energy: -7.266
flat angles C4'-P-C4' energy: -3.092
flat angles P-C4'-P energy: -7.192
tors. eta vs tors. theta energy: -4.897
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -94.954484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.954484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.966081 (E_RNA)
where:
Base-Base interactions energy: -59.399
where: short stacking energy: -25.548
Base-Backbone interact. energy: -0.101
local terms energy: -35.466395
where:
bonds (distance) C4'-P energy: -7.873
bonds (distance) P-C4' energy: -8.855
flat angles C4'-P-C4' energy: -6.199
flat angles P-C4'-P energy: -7.061
tors. eta vs tors. theta energy: -5.478
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -106.504840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.504840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.504840 (E_RNA)
where:
Base-Base interactions energy: -70.867
where: short stacking energy: -26.871
Base-Backbone interact. energy: -0.693
local terms energy: -34.944823
where:
bonds (distance) C4'-P energy: -6.765
bonds (distance) P-C4' energy: -8.876
flat angles C4'-P-C4' energy: -6.804
flat angles P-C4'-P energy: -3.485
tors. eta vs tors. theta energy: -9.015
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 31
Temperature: 0.950000
Total energy: -106.679826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.679826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.713747 (E_RNA)
where:
Base-Base interactions energy: -72.248
where: short stacking energy: -30.858
Base-Backbone interact. energy: -0.001
local terms energy: -34.464584
where:
bonds (distance) C4'-P energy: -6.885
bonds (distance) P-C4' energy: -6.410
flat angles C4'-P-C4' energy: -8.143
flat angles P-C4'-P energy: -3.976
tors. eta vs tors. theta energy: -9.051
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 31
Temperature: 1.000000
Total energy: -103.443661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.443661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.548126 (E_RNA)
where:
Base-Base interactions energy: -69.159
where: short stacking energy: -27.303
Base-Backbone interact. energy: -0.987
local terms energy: -33.401381
where:
bonds (distance) C4'-P energy: -5.936
bonds (distance) P-C4' energy: -8.517
flat angles C4'-P-C4' energy: -7.384
flat angles P-C4'-P energy: -2.181
tors. eta vs tors. theta energy: -9.383
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 31
Temperature: 1.050000
Total energy: -107.215202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.215202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.236400 (E_RNA)
where:
Base-Base interactions energy: -71.575
where: short stacking energy: -29.621
Base-Backbone interact. energy: -0.951
local terms energy: -34.709686
where:
bonds (distance) C4'-P energy: -6.707
bonds (distance) P-C4' energy: -7.815
flat angles C4'-P-C4' energy: -6.445
flat angles P-C4'-P energy: -5.788
tors. eta vs tors. theta energy: -7.955
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 31
Temperature: 1.100000
Total energy: -97.988715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.988715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.303419 (E_RNA)
where:
Base-Base interactions energy: -70.135
where: short stacking energy: -27.130
Base-Backbone interact. energy: -0.095
local terms energy: -28.073756
where:
bonds (distance) C4'-P energy: -1.391
bonds (distance) P-C4' energy: -8.196
flat angles C4'-P-C4' energy: -8.884
flat angles P-C4'-P energy: -3.739
tors. eta vs tors. theta energy: -5.864
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 31
Temperature: 1.150000
Total energy: -97.682983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.682983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.711033 (E_RNA)
where:
Base-Base interactions energy: -62.406
where: short stacking energy: -26.696
Base-Backbone interact. energy: -1.329
local terms energy: -33.975630
where:
bonds (distance) C4'-P energy: -5.920
bonds (distance) P-C4' energy: -7.389
flat angles C4'-P-C4' energy: -6.592
flat angles P-C4'-P energy: -6.107
tors. eta vs tors. theta energy: -7.968
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 31
Temperature: 1.200000
Total energy: -94.978318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.978318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.243932 (E_RNA)
where:
Base-Base interactions energy: -66.537
where: short stacking energy: -31.941
Base-Backbone interact. energy: -0.417
local terms energy: -28.289940
where:
bonds (distance) C4'-P energy: -4.624
bonds (distance) P-C4' energy: -6.585
flat angles C4'-P-C4' energy: -4.699
flat angles P-C4'-P energy: -5.145
tors. eta vs tors. theta energy: -7.237
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 31
Temperature: 1.250000
Total energy: -103.437344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.437344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.525282 (E_RNA)
where:
Base-Base interactions energy: -70.914
where: short stacking energy: -29.399
Base-Backbone interact. energy: -0.212
local terms energy: -32.398927
where:
bonds (distance) C4'-P energy: -7.622
bonds (distance) P-C4' energy: -7.756
flat angles C4'-P-C4' energy: -6.785
flat angles P-C4'-P energy: -3.098
tors. eta vs tors. theta energy: -7.139
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 31
Temperature: 1.300000
Total energy: -93.742311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.742311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.797563 (E_RNA)
where:
Base-Base interactions energy: -67.934
where: short stacking energy: -23.497
Base-Backbone interact. energy: -0.261
local terms energy: -25.603172
where:
bonds (distance) C4'-P energy: -1.924
bonds (distance) P-C4' energy: -7.742
flat angles C4'-P-C4' energy: -6.129
flat angles P-C4'-P energy: -3.786
tors. eta vs tors. theta energy: -6.022
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -91.185326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.185326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.254605 (E_RNA)
where:
Base-Base interactions energy: -63.230
where: short stacking energy: -23.141
Base-Backbone interact. energy: -0.594
local terms energy: -27.430334
where:
bonds (distance) C4'-P energy: -5.481
bonds (distance) P-C4' energy: -6.414
flat angles C4'-P-C4' energy: -4.224
flat angles P-C4'-P energy: -4.513
tors. eta vs tors. theta energy: -6.798
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -105.734450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.734450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.752214 (E_RNA)
where:
Base-Base interactions energy: -71.199
where: short stacking energy: -28.545
Base-Backbone interact. energy: 0.053
local terms energy: -34.605762
where:
bonds (distance) C4'-P energy: -7.890
bonds (distance) P-C4' energy: -8.115
flat angles C4'-P-C4' energy: -7.279
flat angles P-C4'-P energy: -4.528
tors. eta vs tors. theta energy: -6.793
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 32
Temperature: 0.950000
Total energy: -110.476688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.476688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.500946 (E_RNA)
where:
Base-Base interactions energy: -67.997
where: short stacking energy: -31.867
Base-Backbone interact. energy: -1.809
local terms energy: -40.694753
where:
bonds (distance) C4'-P energy: -8.751
bonds (distance) P-C4' energy: -9.131
flat angles C4'-P-C4' energy: -6.722
flat angles P-C4'-P energy: -6.285
tors. eta vs tors. theta energy: -9.805
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 32
Temperature: 1.000000
Total energy: -104.287581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.287581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.287581 (E_RNA)
where:
Base-Base interactions energy: -69.446
where: short stacking energy: -31.016
Base-Backbone interact. energy: -0.951
local terms energy: -33.891072
where:
bonds (distance) C4'-P energy: -7.021
bonds (distance) P-C4' energy: -8.115
flat angles C4'-P-C4' energy: -5.810
flat angles P-C4'-P energy: -5.898
tors. eta vs tors. theta energy: -7.046
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 32
Temperature: 1.050000
Total energy: -108.258419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.258419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.258419 (E_RNA)
where:
Base-Base interactions energy: -70.345
where: short stacking energy: -25.526
Base-Backbone interact. energy: -0.470
local terms energy: -37.443685
where:
bonds (distance) C4'-P energy: -8.590
bonds (distance) P-C4' energy: -7.530
flat angles C4'-P-C4' energy: -8.026
flat angles P-C4'-P energy: -3.774
tors. eta vs tors. theta energy: -9.525
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 32
Temperature: 1.100000
Total energy: -105.378824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.378824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.378824 (E_RNA)
where:
Base-Base interactions energy: -71.210
where: short stacking energy: -31.949
Base-Backbone interact. energy: 0.295
local terms energy: -34.464150
where:
bonds (distance) C4'-P energy: -6.233
bonds (distance) P-C4' energy: -6.842
flat angles C4'-P-C4' energy: -8.582
flat angles P-C4'-P energy: -4.047
tors. eta vs tors. theta energy: -8.760
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 32
Temperature: 1.150000
Total energy: -100.740344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.740344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.800962 (E_RNA)
where:
Base-Base interactions energy: -66.780
where: short stacking energy: -27.863
Base-Backbone interact. energy: -0.958
local terms energy: -33.063042
where:
bonds (distance) C4'-P energy: -7.609
bonds (distance) P-C4' energy: -5.495
flat angles C4'-P-C4' energy: -6.172
flat angles P-C4'-P energy: -6.560
tors. eta vs tors. theta energy: -7.226
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 32
Temperature: 1.200000
Total energy: -97.341878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.341878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.343824 (E_RNA)
where:
Base-Base interactions energy: -70.059
where: short stacking energy: -28.370
Base-Backbone interact. energy: -0.386
local terms energy: -26.899523
where:
bonds (distance) C4'-P energy: -5.076
bonds (distance) P-C4' energy: -6.097
flat angles C4'-P-C4' energy: -5.530
flat angles P-C4'-P energy: -4.054
tors. eta vs tors. theta energy: -6.143
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 32
Temperature: 1.250000
Total energy: -98.143063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.143063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.152308 (E_RNA)
where:
Base-Base interactions energy: -66.893
where: short stacking energy: -29.343
Base-Backbone interact. energy: -1.166
local terms energy: -30.093009
where:
bonds (distance) C4'-P energy: -8.673
bonds (distance) P-C4' energy: -7.302
flat angles C4'-P-C4' energy: -4.351
flat angles P-C4'-P energy: -5.408
tors. eta vs tors. theta energy: -4.360
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 32
Temperature: 1.300000
Total energy: -93.095840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.095840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.098198 (E_RNA)
where:
Base-Base interactions energy: -59.356
where: short stacking energy: -20.686
Base-Backbone interact. energy: -0.052
local terms energy: -33.690333
where:
bonds (distance) C4'-P energy: -8.511
bonds (distance) P-C4' energy: -8.425
flat angles C4'-P-C4' energy: -7.154
flat angles P-C4'-P energy: -4.208
tors. eta vs tors. theta energy: -5.392
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -76.007653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -76.007653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -76.417766 (E_RNA)
where:
Base-Base interactions energy: -45.914
where: short stacking energy: -16.738
Base-Backbone interact. energy: 0.970
local terms energy: -31.473880
where:
bonds (distance) C4'-P energy: -7.385
bonds (distance) P-C4' energy: -8.411
flat angles C4'-P-C4' energy: -7.155
flat angles P-C4'-P energy: -6.116
tors. eta vs tors. theta energy: -2.407
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -109.977382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.977382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.987534 (E_RNA)
where:
Base-Base interactions energy: -72.426
where: short stacking energy: -33.009
Base-Backbone interact. energy: -0.757
local terms energy: -36.804598
where:
bonds (distance) C4'-P energy: -5.998
bonds (distance) P-C4' energy: -7.333
flat angles C4'-P-C4' energy: -8.515
flat angles P-C4'-P energy: -5.178
tors. eta vs tors. theta energy: -9.780
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 33
Temperature: 0.950000
Total energy: -106.910841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.910841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.942643 (E_RNA)
where:
Base-Base interactions energy: -70.697
where: short stacking energy: -29.937
Base-Backbone interact. energy: -0.748
local terms energy: -35.497559
where:
bonds (distance) C4'-P energy: -7.142
bonds (distance) P-C4' energy: -9.091
flat angles C4'-P-C4' energy: -8.027
flat angles P-C4'-P energy: -4.671
tors. eta vs tors. theta energy: -6.567
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 33
Temperature: 1.000000
Total energy: -105.249835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.249835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.249835 (E_RNA)
where:
Base-Base interactions energy: -70.425
where: short stacking energy: -29.935
Base-Backbone interact. energy: -0.001
local terms energy: -34.823355
where:
bonds (distance) C4'-P energy: -8.156
bonds (distance) P-C4' energy: -8.372
flat angles C4'-P-C4' energy: -8.834
flat angles P-C4'-P energy: -1.970
tors. eta vs tors. theta energy: -7.492
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 33
Temperature: 1.050000
Total energy: -104.858570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.858570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.858570 (E_RNA)
where:
Base-Base interactions energy: -69.481
where: short stacking energy: -29.577
Base-Backbone interact. energy: -0.899
local terms energy: -34.478402
where:
bonds (distance) C4'-P energy: -7.800
bonds (distance) P-C4' energy: -7.156
flat angles C4'-P-C4' energy: -4.595
flat angles P-C4'-P energy: -6.952
tors. eta vs tors. theta energy: -7.976
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 33
Temperature: 1.100000
Total energy: -98.153299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.153299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.353831 (E_RNA)
where:
Base-Base interactions energy: -65.421
where: short stacking energy: -26.469
Base-Backbone interact. energy: -0.012
local terms energy: -32.920907
where:
bonds (distance) C4'-P energy: -7.518
bonds (distance) P-C4' energy: -8.017
flat angles C4'-P-C4' energy: -8.040
flat angles P-C4'-P energy: -5.112
tors. eta vs tors. theta energy: -4.235
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 33
Temperature: 1.150000
Total energy: -103.564546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.564546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.581664 (E_RNA)
where:
Base-Base interactions energy: -67.686
where: short stacking energy: -25.865
Base-Backbone interact. energy: -0.001
local terms energy: -35.895018
where:
bonds (distance) C4'-P energy: -8.644
bonds (distance) P-C4' energy: -8.520
flat angles C4'-P-C4' energy: -6.544
flat angles P-C4'-P energy: -5.306
tors. eta vs tors. theta energy: -6.881
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 33
Temperature: 1.200000
Total energy: -94.988168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.988168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.988168 (E_RNA)
where:
Base-Base interactions energy: -66.156
where: short stacking energy: -25.011
Base-Backbone interact. energy: -0.419
local terms energy: -28.412996
where:
bonds (distance) C4'-P energy: -4.951
bonds (distance) P-C4' energy: -4.659
flat angles C4'-P-C4' energy: -7.038
flat angles P-C4'-P energy: -5.832
tors. eta vs tors. theta energy: -5.933
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 33
Temperature: 1.250000
Total energy: -97.459679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.459679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.475910 (E_RNA)
where:
Base-Base interactions energy: -65.239
where: short stacking energy: -23.143
Base-Backbone interact. energy: -1.590
local terms energy: -30.647539
where:
bonds (distance) C4'-P energy: -7.294
bonds (distance) P-C4' energy: -5.057
flat angles C4'-P-C4' energy: -7.335
flat angles P-C4'-P energy: -6.578
tors. eta vs tors. theta energy: -4.384
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 33
Temperature: 1.300000
Total energy: -96.519683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.519683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.578097 (E_RNA)
where:
Base-Base interactions energy: -63.939
where: short stacking energy: -23.998
Base-Backbone interact. energy: -0.073
local terms energy: -32.565964
where:
bonds (distance) C4'-P energy: -8.395
bonds (distance) P-C4' energy: -8.348
flat angles C4'-P-C4' energy: -7.697
flat angles P-C4'-P energy: -2.062
tors. eta vs tors. theta energy: -6.064
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -78.942661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -78.942661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -78.942661 (E_RNA)
where:
Base-Base interactions energy: -50.679
where: short stacking energy: -17.549
Base-Backbone interact. energy: -0.106
local terms energy: -28.157383
where:
bonds (distance) C4'-P energy: -7.978
bonds (distance) P-C4' energy: -5.984
flat angles C4'-P-C4' energy: -6.858
flat angles P-C4'-P energy: -4.835
tors. eta vs tors. theta energy: -2.503
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -109.625384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.625384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.634949 (E_RNA)
where:
Base-Base interactions energy: -71.015
where: short stacking energy: -29.518
Base-Backbone interact. energy: -1.855
local terms energy: -36.765257
where:
bonds (distance) C4'-P energy: -7.571
bonds (distance) P-C4' energy: -8.045
flat angles C4'-P-C4' energy: -8.691
flat angles P-C4'-P energy: -6.106
tors. eta vs tors. theta energy: -6.352
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 34
Temperature: 0.950000
Total energy: -107.792725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.792725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.840850 (E_RNA)
where:
Base-Base interactions energy: -69.521
where: short stacking energy: -28.664
Base-Backbone interact. energy: -0.124
local terms energy: -38.195559
where:
bonds (distance) C4'-P energy: -7.526
bonds (distance) P-C4' energy: -9.295
flat angles C4'-P-C4' energy: -8.073
flat angles P-C4'-P energy: -4.226
tors. eta vs tors. theta energy: -9.074
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 34
Temperature: 1.000000
Total energy: -105.370158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.370158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.387366 (E_RNA)
where:
Base-Base interactions energy: -69.329
where: short stacking energy: -30.946
Base-Backbone interact. energy: -0.578
local terms energy: -35.480273
where:
bonds (distance) C4'-P energy: -7.208
bonds (distance) P-C4' energy: -8.888
flat angles C4'-P-C4' energy: -6.413
flat angles P-C4'-P energy: -3.380
tors. eta vs tors. theta energy: -9.591
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 34
Temperature: 1.050000
Total energy: -98.993796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.993796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.031044 (E_RNA)
where:
Base-Base interactions energy: -64.743
where: short stacking energy: -23.694
Base-Backbone interact. energy: -1.793
local terms energy: -32.494595
where:
bonds (distance) C4'-P energy: -8.727
bonds (distance) P-C4' energy: -6.156
flat angles C4'-P-C4' energy: -6.534
flat angles P-C4'-P energy: -6.753
tors. eta vs tors. theta energy: -4.325
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 34
Temperature: 1.100000
Total energy: -105.761035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.761035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.761035 (E_RNA)
where:
Base-Base interactions energy: -73.750
where: short stacking energy: -30.841
Base-Backbone interact. energy: -0.297
local terms energy: -31.714679
where:
bonds (distance) C4'-P energy: -6.221
bonds (distance) P-C4' energy: -7.084
flat angles C4'-P-C4' energy: -7.670
flat angles P-C4'-P energy: -3.204
tors. eta vs tors. theta energy: -7.535
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 34
Temperature: 1.150000
Total energy: -99.821602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.821602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.889835 (E_RNA)
where:
Base-Base interactions energy: -64.332
where: short stacking energy: -26.944
Base-Backbone interact. energy: -1.492
local terms energy: -34.065965
where:
bonds (distance) C4'-P energy: -7.203
bonds (distance) P-C4' energy: -6.710
flat angles C4'-P-C4' energy: -4.185
flat angles P-C4'-P energy: -6.119
tors. eta vs tors. theta energy: -9.849
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 34
Temperature: 1.200000
Total energy: -93.982170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.982170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.087461 (E_RNA)
where:
Base-Base interactions energy: -61.314
where: short stacking energy: -19.730
Base-Backbone interact. energy: -0.002
local terms energy: -32.771267
where:
bonds (distance) C4'-P energy: -7.614
bonds (distance) P-C4' energy: -9.317
flat angles C4'-P-C4' energy: -4.633
flat angles P-C4'-P energy: -4.784
tors. eta vs tors. theta energy: -6.424
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 34
Temperature: 1.250000
Total energy: -94.504804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.504804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.504804 (E_RNA)
where:
Base-Base interactions energy: -64.336
where: short stacking energy: -22.830
Base-Backbone interact. energy: -0.443
local terms energy: -29.726224
where:
bonds (distance) C4'-P energy: -6.851
bonds (distance) P-C4' energy: -8.302
flat angles C4'-P-C4' energy: -5.126
flat angles P-C4'-P energy: -4.253
tors. eta vs tors. theta energy: -5.195
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 34
Temperature: 1.300000
Total energy: -94.921192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.921192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.952637 (E_RNA)
where:
Base-Base interactions energy: -62.572
where: short stacking energy: -25.418
Base-Backbone interact. energy: -1.146
local terms energy: -31.234482
where:
bonds (distance) C4'-P energy: -5.067
bonds (distance) P-C4' energy: -4.631
flat angles C4'-P-C4' energy: -9.530
flat angles P-C4'-P energy: -5.363
tors. eta vs tors. theta energy: -6.643
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -95.113359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.113359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.178858 (E_RNA)
where:
Base-Base interactions energy: -61.209
where: short stacking energy: -24.657
Base-Backbone interact. energy: -0.272
local terms energy: -33.697899
where:
bonds (distance) C4'-P energy: -8.156
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -7.400
flat angles P-C4'-P energy: -3.766
tors. eta vs tors. theta energy: -5.289
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -109.392436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.392436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.392436 (E_RNA)
where:
Base-Base interactions energy: -74.383
where: short stacking energy: -32.427
Base-Backbone interact. energy: -0.011
local terms energy: -34.998105
where:
bonds (distance) C4'-P energy: -7.588
bonds (distance) P-C4' energy: -8.175
flat angles C4'-P-C4' energy: -8.603
flat angles P-C4'-P energy: -2.085
tors. eta vs tors. theta energy: -8.548
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 35
Temperature: 0.950000
Total energy: -104.757779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.757779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.802717 (E_RNA)
where:
Base-Base interactions energy: -71.305
where: short stacking energy: -30.440
Base-Backbone interact. energy: -1.218
local terms energy: -32.279881
where:
bonds (distance) C4'-P energy: -7.099
bonds (distance) P-C4' energy: -6.716
flat angles C4'-P-C4' energy: -4.391
flat angles P-C4'-P energy: -6.087
tors. eta vs tors. theta energy: -7.987
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 35
Temperature: 1.000000
Total energy: -105.575902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.575902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.662682 (E_RNA)
where:
Base-Base interactions energy: -67.889
where: short stacking energy: -27.321
Base-Backbone interact. energy: -1.565
local terms energy: -36.209419
where:
bonds (distance) C4'-P energy: -6.645
bonds (distance) P-C4' energy: -8.146
flat angles C4'-P-C4' energy: -6.694
flat angles P-C4'-P energy: -4.842
tors. eta vs tors. theta energy: -9.883
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 35
Temperature: 1.050000
Total energy: -102.500708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.500708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.546662 (E_RNA)
where:
Base-Base interactions energy: -68.799
where: short stacking energy: -27.774
Base-Backbone interact. energy: -0.223
local terms energy: -33.524825
where:
bonds (distance) C4'-P energy: -7.162
bonds (distance) P-C4' energy: -7.107
flat angles C4'-P-C4' energy: -8.165
flat angles P-C4'-P energy: -5.176
tors. eta vs tors. theta energy: -5.915
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 35
Temperature: 1.100000
Total energy: -101.762693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.762693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.814246 (E_RNA)
where:
Base-Base interactions energy: -67.682
where: short stacking energy: -23.559
Base-Backbone interact. energy: -0.297
local terms energy: -33.834998
where:
bonds (distance) C4'-P energy: -7.374
bonds (distance) P-C4' energy: -8.609
flat angles C4'-P-C4' energy: -5.690
flat angles P-C4'-P energy: -3.392
tors. eta vs tors. theta energy: -8.771
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 35
Temperature: 1.150000
Total energy: -100.312170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.312170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.551405 (E_RNA)
where:
Base-Base interactions energy: -65.357
where: short stacking energy: -31.204
Base-Backbone interact. energy: -0.001
local terms energy: -35.194351
where:
bonds (distance) C4'-P energy: -7.720
bonds (distance) P-C4' energy: -7.104
flat angles C4'-P-C4' energy: -8.197
flat angles P-C4'-P energy: -7.220
tors. eta vs tors. theta energy: -4.953
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -97.723648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.723648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.217252 (E_RNA)
where:
Base-Base interactions energy: -65.328
where: short stacking energy: -28.408
Base-Backbone interact. energy: -1.120
local terms energy: -31.768678
where:
bonds (distance) C4'-P energy: -3.394
bonds (distance) P-C4' energy: -7.506
flat angles C4'-P-C4' energy: -8.084
flat angles P-C4'-P energy: -4.804
tors. eta vs tors. theta energy: -7.980
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 35
Temperature: 1.250000
Total energy: -96.789408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.789408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.834647 (E_RNA)
where:
Base-Base interactions energy: -64.683
where: short stacking energy: -23.947
Base-Backbone interact. energy: -0.416
local terms energy: -31.735147
where:
bonds (distance) C4'-P energy: -5.262
bonds (distance) P-C4' energy: -9.081
flat angles C4'-P-C4' energy: -6.829
flat angles P-C4'-P energy: -4.615
tors. eta vs tors. theta energy: -5.949
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 35
Temperature: 1.300000
Total energy: -95.332289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.332289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.523156 (E_RNA)
where:
Base-Base interactions energy: -67.254
where: short stacking energy: -30.362
Base-Backbone interact. energy: 1.949
local terms energy: -30.218073
where:
bonds (distance) C4'-P energy: -7.774
bonds (distance) P-C4' energy: -4.431
flat angles C4'-P-C4' energy: -5.306
flat angles P-C4'-P energy: -5.311
tors. eta vs tors. theta energy: -7.397
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -93.005744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.005744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.018447 (E_RNA)
where:
Base-Base interactions energy: -66.034
where: short stacking energy: -29.663
Base-Backbone interact. energy: -0.000
local terms energy: -26.984338
where:
bonds (distance) C4'-P energy: -4.834
bonds (distance) P-C4' energy: -5.284
flat angles C4'-P-C4' energy: -7.881
flat angles P-C4'-P energy: -3.083
tors. eta vs tors. theta energy: -5.902
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -104.105773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.105773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.105773 (E_RNA)
where:
Base-Base interactions energy: -67.570
where: short stacking energy: -29.439
Base-Backbone interact. energy: -0.007
local terms energy: -36.528777
where:
bonds (distance) C4'-P energy: -6.400
bonds (distance) P-C4' energy: -8.802
flat angles C4'-P-C4' energy: -8.786
flat angles P-C4'-P energy: -5.547
tors. eta vs tors. theta energy: -6.994
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 36
Temperature: 0.950000
Total energy: -108.704463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.704463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.704463 (E_RNA)
where:
Base-Base interactions energy: -74.326
where: short stacking energy: -29.815
Base-Backbone interact. energy: -0.490
local terms energy: -33.887863
where:
bonds (distance) C4'-P energy: -5.395
bonds (distance) P-C4' energy: -8.084
flat angles C4'-P-C4' energy: -7.548
flat angles P-C4'-P energy: -6.512
tors. eta vs tors. theta energy: -6.349
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 36
Temperature: 1.000000
Total energy: -104.628824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.628824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.628824 (E_RNA)
where:
Base-Base interactions energy: -67.997
where: short stacking energy: -26.485
Base-Backbone interact. energy: -1.430
local terms energy: -35.201389
where:
bonds (distance) C4'-P energy: -7.302
bonds (distance) P-C4' energy: -7.960
flat angles C4'-P-C4' energy: -6.673
flat angles P-C4'-P energy: -6.650
tors. eta vs tors. theta energy: -6.617
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 36
Temperature: 1.050000
Total energy: -103.507276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.507276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.507276 (E_RNA)
where:
Base-Base interactions energy: -72.141
where: short stacking energy: -28.373
Base-Backbone interact. energy: -0.281
local terms energy: -31.085446
where:
bonds (distance) C4'-P energy: -6.408
bonds (distance) P-C4' energy: -8.411
flat angles C4'-P-C4' energy: -7.633
flat angles P-C4'-P energy: -1.829
tors. eta vs tors. theta energy: -6.805
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 36
Temperature: 1.100000
Total energy: -101.466223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.466223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.540390 (E_RNA)
where:
Base-Base interactions energy: -65.620
where: short stacking energy: -26.086
Base-Backbone interact. energy: -1.036
local terms energy: -34.884262
where:
bonds (distance) C4'-P energy: -7.704
bonds (distance) P-C4' energy: -8.547
flat angles C4'-P-C4' energy: -8.089
flat angles P-C4'-P energy: -4.361
tors. eta vs tors. theta energy: -6.182
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 36
Temperature: 1.150000
Total energy: -100.492211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.492211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.526796 (E_RNA)
where:
Base-Base interactions energy: -68.159
where: short stacking energy: -29.129
Base-Backbone interact. energy: -0.330
local terms energy: -32.038369
where:
bonds (distance) C4'-P energy: -2.836
bonds (distance) P-C4' energy: -8.115
flat angles C4'-P-C4' energy: -8.373
flat angles P-C4'-P energy: -4.426
tors. eta vs tors. theta energy: -8.288
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 36
Temperature: 1.200000
Total energy: -93.954456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.954456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.985978 (E_RNA)
where:
Base-Base interactions energy: -62.133
where: short stacking energy: -22.130
Base-Backbone interact. energy: -2.409
local terms energy: -29.444222
where:
bonds (distance) C4'-P energy: -5.038
bonds (distance) P-C4' energy: -8.186
flat angles C4'-P-C4' energy: -6.541
flat angles P-C4'-P energy: -3.137
tors. eta vs tors. theta energy: -6.543
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 36
Temperature: 1.250000
Total energy: -95.287464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.287464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.321752 (E_RNA)
where:
Base-Base interactions energy: -64.973
where: short stacking energy: -29.190
Base-Backbone interact. energy: -0.148
local terms energy: -30.200752
where:
bonds (distance) C4'-P energy: -6.557
bonds (distance) P-C4' energy: -7.794
flat angles C4'-P-C4' energy: -5.525
flat angles P-C4'-P energy: -5.648
tors. eta vs tors. theta energy: -4.677
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 36
Temperature: 1.300000
Total energy: -95.633392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.633392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.633392 (E_RNA)
where:
Base-Base interactions energy: -62.758
where: short stacking energy: -20.729
Base-Backbone interact. energy: -0.001
local terms energy: -32.874364
where:
bonds (distance) C4'-P energy: -5.709
bonds (distance) P-C4' energy: -7.534
flat angles C4'-P-C4' energy: -7.977
flat angles P-C4'-P energy: -6.079
tors. eta vs tors. theta energy: -5.575
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -92.382934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.382934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.382934 (E_RNA)
where:
Base-Base interactions energy: -57.346
where: short stacking energy: -19.403
Base-Backbone interact. energy: -0.002
local terms energy: -35.035407
where:
bonds (distance) C4'-P energy: -8.184
bonds (distance) P-C4' energy: -8.855
flat angles C4'-P-C4' energy: -8.405
flat angles P-C4'-P energy: -4.154
tors. eta vs tors. theta energy: -5.439
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -107.838487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.838487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.850716 (E_RNA)
where:
Base-Base interactions energy: -70.522
where: short stacking energy: -26.576
Base-Backbone interact. energy: -1.598
local terms energy: -35.730391
where:
bonds (distance) C4'-P energy: -7.943
bonds (distance) P-C4' energy: -7.591
flat angles C4'-P-C4' energy: -7.423
flat angles P-C4'-P energy: -6.074
tors. eta vs tors. theta energy: -6.699
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 37
Temperature: 0.950000
Total energy: -101.386721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.386721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.546463 (E_RNA)
where:
Base-Base interactions energy: -66.433
where: short stacking energy: -28.589
Base-Backbone interact. energy: -0.013
local terms energy: -35.100625
where:
bonds (distance) C4'-P energy: -7.348
bonds (distance) P-C4' energy: -8.246
flat angles C4'-P-C4' energy: -6.952
flat angles P-C4'-P energy: -4.701
tors. eta vs tors. theta energy: -7.854
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 37
Temperature: 1.000000
Total energy: -99.607653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.607653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.607653 (E_RNA)
where:
Base-Base interactions energy: -69.481
where: short stacking energy: -28.084
Base-Backbone interact. energy: -0.864
local terms energy: -29.262425
where:
bonds (distance) C4'-P energy: -1.421
bonds (distance) P-C4' energy: -7.569
flat angles C4'-P-C4' energy: -8.947
flat angles P-C4'-P energy: -6.281
tors. eta vs tors. theta energy: -5.044
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 37
Temperature: 1.050000
Total energy: -107.257657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.257657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.292366 (E_RNA)
where:
Base-Base interactions energy: -75.048
where: short stacking energy: -30.273
Base-Backbone interact. energy: -1.598
local terms energy: -30.646524
where:
bonds (distance) C4'-P energy: -5.680
bonds (distance) P-C4' energy: -8.894
flat angles C4'-P-C4' energy: -6.128
flat angles P-C4'-P energy: -2.875
tors. eta vs tors. theta energy: -7.069
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 37
Temperature: 1.100000
Total energy: -100.917101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.917101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.953412 (E_RNA)
where:
Base-Base interactions energy: -72.607
where: short stacking energy: -29.904
Base-Backbone interact. energy: -0.097
local terms energy: -28.249089
where:
bonds (distance) C4'-P energy: -0.956
bonds (distance) P-C4' energy: -9.338
flat angles C4'-P-C4' energy: -7.061
flat angles P-C4'-P energy: -4.579
tors. eta vs tors. theta energy: -6.315
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 37
Temperature: 1.150000
Total energy: -105.308797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.308797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.314499 (E_RNA)
where:
Base-Base interactions energy: -66.790
where: short stacking energy: -29.748
Base-Backbone interact. energy: -0.000
local terms energy: -38.524422
where:
bonds (distance) C4'-P energy: -6.834
bonds (distance) P-C4' energy: -8.855
flat angles C4'-P-C4' energy: -6.050
flat angles P-C4'-P energy: -7.538
tors. eta vs tors. theta energy: -9.247
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 37
Temperature: 1.200000
Total energy: -98.936488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.936488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.963679 (E_RNA)
where:
Base-Base interactions energy: -68.682
where: short stacking energy: -26.021
Base-Backbone interact. energy: -0.213
local terms energy: -30.068799
where:
bonds (distance) C4'-P energy: -8.805
bonds (distance) P-C4' energy: -5.477
flat angles C4'-P-C4' energy: -5.177
flat angles P-C4'-P energy: -3.140
tors. eta vs tors. theta energy: -7.471
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 37
Temperature: 1.250000
Total energy: -95.805860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.805860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.884169 (E_RNA)
where:
Base-Base interactions energy: -62.705
where: short stacking energy: -26.789
Base-Backbone interact. energy: -0.768
local terms energy: -32.411273
where:
bonds (distance) C4'-P energy: -5.759
bonds (distance) P-C4' energy: -5.758
flat angles C4'-P-C4' energy: -8.551
flat angles P-C4'-P energy: -5.471
tors. eta vs tors. theta energy: -6.872
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 37
Temperature: 1.300000
Total energy: -96.170564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.170564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.244724 (E_RNA)
where:
Base-Base interactions energy: -67.698
where: short stacking energy: -23.387
Base-Backbone interact. energy: -0.669
local terms energy: -27.877282
where:
bonds (distance) C4'-P energy: -3.601
bonds (distance) P-C4' energy: -6.154
flat angles C4'-P-C4' energy: -6.542
flat angles P-C4'-P energy: -6.627
tors. eta vs tors. theta energy: -4.953
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -89.028112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.028112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.108810 (E_RNA)
where:
Base-Base interactions energy: -59.486
where: short stacking energy: -22.752
Base-Backbone interact. energy: -0.348
local terms energy: -29.274752
where:
bonds (distance) C4'-P energy: -5.315
bonds (distance) P-C4' energy: -6.192
flat angles C4'-P-C4' energy: -7.126
flat angles P-C4'-P energy: -6.396
tors. eta vs tors. theta energy: -4.246
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -103.637545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.637545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.637545 (E_RNA)
where:
Base-Base interactions energy: -69.486
where: short stacking energy: -28.885
Base-Backbone interact. energy: -0.053
local terms energy: -34.098441
where:
bonds (distance) C4'-P energy: -6.661
bonds (distance) P-C4' energy: -7.757
flat angles C4'-P-C4' energy: -7.521
flat angles P-C4'-P energy: -5.805
tors. eta vs tors. theta energy: -6.355
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 38
Temperature: 0.950000
Total energy: -105.731994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.731994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.742064 (E_RNA)
where:
Base-Base interactions energy: -70.097
where: short stacking energy: -27.453
Base-Backbone interact. energy: -0.298
local terms energy: -35.346491
where:
bonds (distance) C4'-P energy: -7.099
bonds (distance) P-C4' energy: -8.802
flat angles C4'-P-C4' energy: -6.721
flat angles P-C4'-P energy: -5.516
tors. eta vs tors. theta energy: -7.208
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 38
Temperature: 1.000000
Total energy: -103.215570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.215570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.416313 (E_RNA)
where:
Base-Base interactions energy: -66.356
where: short stacking energy: -28.198
Base-Backbone interact. energy: -0.364
local terms energy: -36.696330
where:
bonds (distance) C4'-P energy: -8.627
bonds (distance) P-C4' energy: -8.376
flat angles C4'-P-C4' energy: -6.092
flat angles P-C4'-P energy: -4.388
tors. eta vs tors. theta energy: -9.213
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 38
Temperature: 1.050000
Total energy: -106.807734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.807734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.824433 (E_RNA)
where:
Base-Base interactions energy: -68.541
where: short stacking energy: -28.013
Base-Backbone interact. energy: -0.001
local terms energy: -38.283004
where:
bonds (distance) C4'-P energy: -7.480
bonds (distance) P-C4' energy: -6.643
flat angles C4'-P-C4' energy: -8.606
flat angles P-C4'-P energy: -7.538
tors. eta vs tors. theta energy: -8.016
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 38
Temperature: 1.100000
Total energy: -101.132797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.132797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.400403 (E_RNA)
where:
Base-Base interactions energy: -68.142
where: short stacking energy: -28.980
Base-Backbone interact. energy: -0.480
local terms energy: -32.778213
where:
bonds (distance) C4'-P energy: -5.340
bonds (distance) P-C4' energy: -9.334
flat angles C4'-P-C4' energy: -5.463
flat angles P-C4'-P energy: -4.460
tors. eta vs tors. theta energy: -8.182
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 38
Temperature: 1.150000
Total energy: -102.468032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.468032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.535641 (E_RNA)
where:
Base-Base interactions energy: -68.666
where: short stacking energy: -29.570
Base-Backbone interact. energy: -0.000
local terms energy: -33.869266
where:
bonds (distance) C4'-P energy: -5.353
bonds (distance) P-C4' energy: -8.401
flat angles C4'-P-C4' energy: -8.867
flat angles P-C4'-P energy: -2.793
tors. eta vs tors. theta energy: -8.456
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 38
Temperature: 1.200000
Total energy: -98.307780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.307780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.530055 (E_RNA)
where:
Base-Base interactions energy: -66.303
where: short stacking energy: -30.076
Base-Backbone interact. energy: -0.005
local terms energy: -32.222144
where:
bonds (distance) C4'-P energy: -5.718
bonds (distance) P-C4' energy: -7.277
flat angles C4'-P-C4' energy: -8.544
flat angles P-C4'-P energy: -5.059
tors. eta vs tors. theta energy: -5.624
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 38
Temperature: 1.250000
Total energy: -90.211524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.211524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.257089 (E_RNA)
where:
Base-Base interactions energy: -65.442
where: short stacking energy: -24.749
Base-Backbone interact. energy: -0.003
local terms energy: -24.811626
where:
bonds (distance) C4'-P energy: 0.370
bonds (distance) P-C4' energy: -8.544
flat angles C4'-P-C4' energy: -6.691
flat angles P-C4'-P energy: -4.260
tors. eta vs tors. theta energy: -5.687
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 38
Temperature: 1.300000
Total energy: -91.625567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.625567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.744028 (E_RNA)
where:
Base-Base interactions energy: -59.806
where: short stacking energy: -24.847
Base-Backbone interact. energy: -0.696
local terms energy: -31.241431
where:
bonds (distance) C4'-P energy: -8.093
bonds (distance) P-C4' energy: -6.100
flat angles C4'-P-C4' energy: -7.537
flat angles P-C4'-P energy: -2.447
tors. eta vs tors. theta energy: -7.064
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -85.028674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.028674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.358537 (E_RNA)
where:
Base-Base interactions energy: -54.091
where: short stacking energy: -24.673
Base-Backbone interact. energy: -1.159
local terms energy: -30.108550
where:
bonds (distance) C4'-P energy: -8.068
bonds (distance) P-C4' energy: -4.494
flat angles C4'-P-C4' energy: -7.674
flat angles P-C4'-P energy: -4.556
tors. eta vs tors. theta energy: -5.316
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -104.241640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.241640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.241640 (E_RNA)
where:
Base-Base interactions energy: -67.279
where: short stacking energy: -26.514
Base-Backbone interact. energy: -0.681
local terms energy: -36.280798
where:
bonds (distance) C4'-P energy: -8.209
bonds (distance) P-C4' energy: -8.404
flat angles C4'-P-C4' energy: -8.307
flat angles P-C4'-P energy: -3.911
tors. eta vs tors. theta energy: -7.449
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 39
Temperature: 0.950000
Total energy: -111.188478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.188478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.244162 (E_RNA)
where:
Base-Base interactions energy: -72.810
where: short stacking energy: -33.453
Base-Backbone interact. energy: -1.525
local terms energy: -36.909335
where:
bonds (distance) C4'-P energy: -9.136
bonds (distance) P-C4' energy: -7.358
flat angles C4'-P-C4' energy: -7.629
flat angles P-C4'-P energy: -4.478
tors. eta vs tors. theta energy: -8.308
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 39
Temperature: 1.000000
Total energy: -105.963049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.963049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.963049 (E_RNA)
where:
Base-Base interactions energy: -71.120
where: short stacking energy: -30.034
Base-Backbone interact. energy: -0.770
local terms energy: -34.072854
where:
bonds (distance) C4'-P energy: -8.565
bonds (distance) P-C4' energy: -7.674
flat angles C4'-P-C4' energy: -5.807
flat angles P-C4'-P energy: -5.976
tors. eta vs tors. theta energy: -6.050
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -101.867559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.867559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.886070 (E_RNA)
where:
Base-Base interactions energy: -68.790
where: short stacking energy: -27.497
Base-Backbone interact. energy: -0.966
local terms energy: -32.130415
where:
bonds (distance) C4'-P energy: -7.302
bonds (distance) P-C4' energy: -6.265
flat angles C4'-P-C4' energy: -7.401
flat angles P-C4'-P energy: -4.915
tors. eta vs tors. theta energy: -6.248
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 39
Temperature: 1.100000
Total energy: -103.756816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.756816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.756816 (E_RNA)
where:
Base-Base interactions energy: -68.029
where: short stacking energy: -25.929
Base-Backbone interact. energy: -0.125
local terms energy: -35.602358
where:
bonds (distance) C4'-P energy: -6.710
bonds (distance) P-C4' energy: -7.893
flat angles C4'-P-C4' energy: -6.394
flat angles P-C4'-P energy: -7.215
tors. eta vs tors. theta energy: -7.390
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 39
Temperature: 1.150000
Total energy: -97.456798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.456798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.716144 (E_RNA)
where:
Base-Base interactions energy: -63.924
where: short stacking energy: -26.649
Base-Backbone interact. energy: -0.548
local terms energy: -33.243741
where:
bonds (distance) C4'-P energy: -5.858
bonds (distance) P-C4' energy: -8.364
flat angles C4'-P-C4' energy: -7.526
flat angles P-C4'-P energy: -5.245
tors. eta vs tors. theta energy: -6.252
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 39
Temperature: 1.200000
Total energy: -97.665981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.665981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.735196 (E_RNA)
where:
Base-Base interactions energy: -64.607
where: short stacking energy: -23.586
Base-Backbone interact. energy: -0.000
local terms energy: -33.128180
where:
bonds (distance) C4'-P energy: -5.435
bonds (distance) P-C4' energy: -6.994
flat angles C4'-P-C4' energy: -7.944
flat angles P-C4'-P energy: -5.066
tors. eta vs tors. theta energy: -7.689
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -96.274030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.274030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.325175 (E_RNA)
where:
Base-Base interactions energy: -62.329
where: short stacking energy: -26.176
Base-Backbone interact. energy: -0.199
local terms energy: -33.797807
where:
bonds (distance) C4'-P energy: -6.847
bonds (distance) P-C4' energy: -7.600
flat angles C4'-P-C4' energy: -5.963
flat angles P-C4'-P energy: -5.793
tors. eta vs tors. theta energy: -7.595
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 39
Temperature: 1.300000
Total energy: -94.327827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.327827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.490501 (E_RNA)
where:
Base-Base interactions energy: -64.749
where: short stacking energy: -26.716
Base-Backbone interact. energy: -0.225
local terms energy: -29.516061
where:
bonds (distance) C4'-P energy: -5.067
bonds (distance) P-C4' energy: -7.105
flat angles C4'-P-C4' energy: -7.224
flat angles P-C4'-P energy: -5.726
tors. eta vs tors. theta energy: -4.394
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -92.585218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.585218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.588495 (E_RNA)
where:
Base-Base interactions energy: -59.675
where: short stacking energy: -24.179
Base-Backbone interact. energy: -0.000
local terms energy: -32.913566
where:
bonds (distance) C4'-P energy: -6.981
bonds (distance) P-C4' energy: -6.020
flat angles C4'-P-C4' energy: -7.777
flat angles P-C4'-P energy: -6.214
tors. eta vs tors. theta energy: -5.922
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -107.578963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.578963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.705756 (E_RNA)
where:
Base-Base interactions energy: -70.817
where: short stacking energy: -30.675
Base-Backbone interact. energy: -1.373
local terms energy: -35.516274
where:
bonds (distance) C4'-P energy: -7.832
bonds (distance) P-C4' energy: -9.131
flat angles C4'-P-C4' energy: -7.566
flat angles P-C4'-P energy: -4.286
tors. eta vs tors. theta energy: -6.701
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 40
Temperature: 0.950000
Total energy: -110.097940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.097940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.097940 (E_RNA)
where:
Base-Base interactions energy: -73.082
where: short stacking energy: -31.233
Base-Backbone interact. energy: -0.003
local terms energy: -37.013175
where:
bonds (distance) C4'-P energy: -7.311
bonds (distance) P-C4' energy: -8.771
flat angles C4'-P-C4' energy: -8.455
flat angles P-C4'-P energy: -2.930
tors. eta vs tors. theta energy: -9.547
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 40
Temperature: 1.000000
Total energy: -101.916150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.916150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.949045 (E_RNA)
where:
Base-Base interactions energy: -65.605
where: short stacking energy: -25.852
Base-Backbone interact. energy: 0.061
local terms energy: -36.405055
where:
bonds (distance) C4'-P energy: -8.727
bonds (distance) P-C4' energy: -8.041
flat angles C4'-P-C4' energy: -7.241
flat angles P-C4'-P energy: -5.021
tors. eta vs tors. theta energy: -7.375
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 40
Temperature: 1.050000
Total energy: -104.731693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.731693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.731693 (E_RNA)
where:
Base-Base interactions energy: -71.288
where: short stacking energy: -26.279
Base-Backbone interact. energy: -0.156
local terms energy: -33.288445
where:
bonds (distance) C4'-P energy: -7.766
bonds (distance) P-C4' energy: -7.960
flat angles C4'-P-C4' energy: -7.561
flat angles P-C4'-P energy: -5.140
tors. eta vs tors. theta energy: -4.862
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 40
Temperature: 1.100000
Total energy: -100.645571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.645571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.705866 (E_RNA)
where:
Base-Base interactions energy: -67.649
where: short stacking energy: -26.750
Base-Backbone interact. energy: -0.835
local terms energy: -32.222552
where:
bonds (distance) C4'-P energy: -7.436
bonds (distance) P-C4' energy: -7.168
flat angles C4'-P-C4' energy: -6.391
flat angles P-C4'-P energy: -4.593
tors. eta vs tors. theta energy: -6.634
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 40
Temperature: 1.150000
Total energy: -103.340152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.340152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.355825 (E_RNA)
where:
Base-Base interactions energy: -65.673
where: short stacking energy: -26.888
Base-Backbone interact. energy: -1.067
local terms energy: -36.615648
where:
bonds (distance) C4'-P energy: -8.209
bonds (distance) P-C4' energy: -8.429
flat angles C4'-P-C4' energy: -5.982
flat angles P-C4'-P energy: -5.112
tors. eta vs tors. theta energy: -8.883
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 40
Temperature: 1.200000
Total energy: -96.978940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.978940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.026353 (E_RNA)
where:
Base-Base interactions energy: -60.429
where: short stacking energy: -23.150
Base-Backbone interact. energy: -0.002
local terms energy: -36.595114
where:
bonds (distance) C4'-P energy: -7.712
bonds (distance) P-C4' energy: -9.059
flat angles C4'-P-C4' energy: -8.267
flat angles P-C4'-P energy: -4.833
tors. eta vs tors. theta energy: -6.724
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 40
Temperature: 1.250000
Total energy: -101.149153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.149153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.149153 (E_RNA)
where:
Base-Base interactions energy: -65.215
where: short stacking energy: -23.803
Base-Backbone interact. energy: -0.622
local terms energy: -35.312705
where:
bonds (distance) C4'-P energy: -6.573
bonds (distance) P-C4' energy: -6.259
flat angles C4'-P-C4' energy: -7.309
flat angles P-C4'-P energy: -7.292
tors. eta vs tors. theta energy: -7.880
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 40
Temperature: 1.300000
Total energy: -92.256755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.256755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.371918 (E_RNA)
where:
Base-Base interactions energy: -63.470
where: short stacking energy: -26.388
Base-Backbone interact. energy: -1.180
local terms energy: -27.721931
where:
bonds (distance) C4'-P energy: -6.511
bonds (distance) P-C4' energy: -5.048
flat angles C4'-P-C4' energy: -6.373
flat angles P-C4'-P energy: -3.021
tors. eta vs tors. theta energy: -6.769
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -85.834539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.834539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.879448 (E_RNA)
where:
Base-Base interactions energy: -60.972
where: short stacking energy: -23.213
Base-Backbone interact. energy: -0.368
local terms energy: -24.539940
where:
bonds (distance) C4'-P energy: -3.215
bonds (distance) P-C4' energy: -7.167
flat angles C4'-P-C4' energy: -7.788
flat angles P-C4'-P energy: -0.284
tors. eta vs tors. theta energy: -6.085
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -107.262316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.262316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.262316 (E_RNA)
where:
Base-Base interactions energy: -71.244
where: short stacking energy: -27.292
Base-Backbone interact. energy: -0.485
local terms energy: -35.533388
where:
bonds (distance) C4'-P energy: -7.642
bonds (distance) P-C4' energy: -8.668
flat angles C4'-P-C4' energy: -7.170
flat angles P-C4'-P energy: -5.415
tors. eta vs tors. theta energy: -6.638
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 41
Temperature: 0.950000
Total energy: -105.311894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.311894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.311894 (E_RNA)
where:
Base-Base interactions energy: -69.810
where: short stacking energy: -28.511
Base-Backbone interact. energy: -0.043
local terms energy: -35.459467
where:
bonds (distance) C4'-P energy: -4.251
bonds (distance) P-C4' energy: -7.794
flat angles C4'-P-C4' energy: -8.653
flat angles P-C4'-P energy: -5.464
tors. eta vs tors. theta energy: -9.298
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 41
Temperature: 1.000000
Total energy: -105.130489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.130489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.509785 (E_RNA)
where:
Base-Base interactions energy: -67.906
where: short stacking energy: -25.867
Base-Backbone interact. energy: -1.354
local terms energy: -36.249890
where:
bonds (distance) C4'-P energy: -6.855
bonds (distance) P-C4' energy: -9.320
flat angles C4'-P-C4' energy: -5.390
flat angles P-C4'-P energy: -6.596
tors. eta vs tors. theta energy: -8.088
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 41
Temperature: 1.050000
Total energy: -106.027360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.027360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.076752 (E_RNA)
where:
Base-Base interactions energy: -68.572
where: short stacking energy: -27.586
Base-Backbone interact. energy: -1.469
local terms energy: -36.036162
where:
bonds (distance) C4'-P energy: -7.700
bonds (distance) P-C4' energy: -9.091
flat angles C4'-P-C4' energy: -6.083
flat angles P-C4'-P energy: -5.984
tors. eta vs tors. theta energy: -7.178
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 41
Temperature: 1.100000
Total energy: -105.585274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.585274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.590803 (E_RNA)
where:
Base-Base interactions energy: -69.378
where: short stacking energy: -29.775
Base-Backbone interact. energy: -0.733
local terms energy: -35.479511
where:
bonds (distance) C4'-P energy: -4.434
bonds (distance) P-C4' energy: -8.633
flat angles C4'-P-C4' energy: -8.199
flat angles P-C4'-P energy: -5.316
tors. eta vs tors. theta energy: -8.896
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 41
Temperature: 1.150000
Total energy: -97.138010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.138010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.138010 (E_RNA)
where:
Base-Base interactions energy: -62.501
where: short stacking energy: -22.272
Base-Backbone interact. energy: -0.136
local terms energy: -34.500335
where:
bonds (distance) C4'-P energy: -6.616
bonds (distance) P-C4' energy: -8.855
flat angles C4'-P-C4' energy: -8.165
flat angles P-C4'-P energy: -5.094
tors. eta vs tors. theta energy: -5.770
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 41
Temperature: 1.200000
Total energy: -96.537239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.537239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.538046 (E_RNA)
where:
Base-Base interactions energy: -64.319
where: short stacking energy: -27.410
Base-Backbone interact. energy: -0.000
local terms energy: -32.218937
where:
bonds (distance) C4'-P energy: -6.632
bonds (distance) P-C4' energy: -7.569
flat angles C4'-P-C4' energy: -7.174
flat angles P-C4'-P energy: -5.601
tors. eta vs tors. theta energy: -5.242
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 41
Temperature: 1.250000
Total energy: -93.400985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.400985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.400985 (E_RNA)
where:
Base-Base interactions energy: -66.635
where: short stacking energy: -27.049
Base-Backbone interact. energy: -0.028
local terms energy: -26.737656
where:
bonds (distance) C4'-P energy: -4.852
bonds (distance) P-C4' energy: -6.418
flat angles C4'-P-C4' energy: -8.424
flat angles P-C4'-P energy: -0.672
tors. eta vs tors. theta energy: -6.373
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 41
Temperature: 1.300000
Total energy: -90.214635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.214635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.347609 (E_RNA)
where:
Base-Base interactions energy: -58.507
where: short stacking energy: -24.472
Base-Backbone interact. energy: -0.092
local terms energy: -31.748131
where:
bonds (distance) C4'-P energy: -8.404
bonds (distance) P-C4' energy: -8.447
flat angles C4'-P-C4' energy: -5.038
flat angles P-C4'-P energy: -4.670
tors. eta vs tors. theta energy: -5.190
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -99.874958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.874958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.928060 (E_RNA)
where:
Base-Base interactions energy: -64.571
where: short stacking energy: -25.795
Base-Backbone interact. energy: -0.037
local terms energy: -35.320042
where:
bonds (distance) C4'-P energy: -8.040
bonds (distance) P-C4' energy: -9.317
flat angles C4'-P-C4' energy: -7.239
flat angles P-C4'-P energy: -4.444
tors. eta vs tors. theta energy: -6.281
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -109.319630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.319630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.328471 (E_RNA)
where:
Base-Base interactions energy: -70.456
where: short stacking energy: -26.405
Base-Backbone interact. energy: -1.194
local terms energy: -37.678816
where:
bonds (distance) C4'-P energy: -7.480
bonds (distance) P-C4' energy: -8.094
flat angles C4'-P-C4' energy: -8.106
flat angles P-C4'-P energy: -5.356
tors. eta vs tors. theta energy: -8.642
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 42
Temperature: 0.950000
Total energy: -104.440810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.440810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.465938 (E_RNA)
where:
Base-Base interactions energy: -70.680
where: short stacking energy: -25.961
Base-Backbone interact. energy: -0.602
local terms energy: -33.183846
where:
bonds (distance) C4'-P energy: -7.074
bonds (distance) P-C4' energy: -6.244
flat angles C4'-P-C4' energy: -7.090
flat angles P-C4'-P energy: -5.556
tors. eta vs tors. theta energy: -7.220
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 42
Temperature: 1.000000
Total energy: -107.384723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.384723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.384723 (E_RNA)
where:
Base-Base interactions energy: -70.174
where: short stacking energy: -28.768
Base-Backbone interact. energy: -1.667
local terms energy: -35.544238
where:
bonds (distance) C4'-P energy: -7.116
bonds (distance) P-C4' energy: -8.327
flat angles C4'-P-C4' energy: -7.243
flat angles P-C4'-P energy: -6.788
tors. eta vs tors. theta energy: -6.070
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 42
Temperature: 1.050000
Total energy: -104.029592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.029592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.029592 (E_RNA)
where:
Base-Base interactions energy: -72.248
where: short stacking energy: -29.131
Base-Backbone interact. energy: 0.047
local terms energy: -31.829096
where:
bonds (distance) C4'-P energy: -7.390
bonds (distance) P-C4' energy: -5.283
flat angles C4'-P-C4' energy: -6.834
flat angles P-C4'-P energy: -2.907
tors. eta vs tors. theta energy: -9.415
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 42
Temperature: 1.100000
Total energy: -103.162347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.162347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.162347 (E_RNA)
where:
Base-Base interactions energy: -65.408
where: short stacking energy: -25.485
Base-Backbone interact. energy: -1.147
local terms energy: -36.606995
where:
bonds (distance) C4'-P energy: -7.121
bonds (distance) P-C4' energy: -7.932
flat angles C4'-P-C4' energy: -7.651
flat angles P-C4'-P energy: -5.793
tors. eta vs tors. theta energy: -8.110
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 42
Temperature: 1.150000
Total energy: -100.725296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.725296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.899779 (E_RNA)
where:
Base-Base interactions energy: -63.742
where: short stacking energy: -27.185
Base-Backbone interact. energy: -0.820
local terms energy: -36.337490
where:
bonds (distance) C4'-P energy: -7.836
bonds (distance) P-C4' energy: -8.208
flat angles C4'-P-C4' energy: -6.908
flat angles P-C4'-P energy: -5.809
tors. eta vs tors. theta energy: -7.577
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -99.238177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.238177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.238177 (E_RNA)
where:
Base-Base interactions energy: -66.705
where: short stacking energy: -24.083
Base-Backbone interact. energy: -1.445
local terms energy: -31.088560
where:
bonds (distance) C4'-P energy: -6.601
bonds (distance) P-C4' energy: -4.143
flat angles C4'-P-C4' energy: -7.381
flat angles P-C4'-P energy: -6.480
tors. eta vs tors. theta energy: -6.483
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 42
Temperature: 1.250000
Total energy: -97.364189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.364189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.364189 (E_RNA)
where:
Base-Base interactions energy: -65.178
where: short stacking energy: -25.222
Base-Backbone interact. energy: -0.006
local terms energy: -32.180152
where:
bonds (distance) C4'-P energy: -5.655
bonds (distance) P-C4' energy: -7.009
flat angles C4'-P-C4' energy: -5.603
flat angles P-C4'-P energy: -6.163
tors. eta vs tors. theta energy: -7.751
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 42
Temperature: 1.300000
Total energy: -88.345095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.345095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.425292 (E_RNA)
where:
Base-Base interactions energy: -55.595
where: short stacking energy: -22.012
Base-Backbone interact. energy: -0.028
local terms energy: -32.802405
where:
bonds (distance) C4'-P energy: -4.689
bonds (distance) P-C4' energy: -8.013
flat angles C4'-P-C4' energy: -6.492
flat angles P-C4'-P energy: -6.877
tors. eta vs tors. theta energy: -6.731
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -87.796527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.796527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.929203 (E_RNA)
where:
Base-Base interactions energy: -56.161
where: short stacking energy: -23.254
Base-Backbone interact. energy: -0.027
local terms energy: -31.741250
where:
bonds (distance) C4'-P energy: -7.239
bonds (distance) P-C4' energy: -6.882
flat angles C4'-P-C4' energy: -7.549
flat angles P-C4'-P energy: -5.985
tors. eta vs tors. theta energy: -4.085
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -108.712455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.712455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.712455 (E_RNA)
where:
Base-Base interactions energy: -75.946
where: short stacking energy: -31.066
Base-Backbone interact. energy: -0.214
local terms energy: -32.551639
where:
bonds (distance) C4'-P energy: -7.436
bonds (distance) P-C4' energy: -8.278
flat angles C4'-P-C4' energy: -4.439
flat angles P-C4'-P energy: -5.763
tors. eta vs tors. theta energy: -6.636
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 43
Temperature: 0.950000
Total energy: -100.197370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.197370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.201034 (E_RNA)
where:
Base-Base interactions energy: -65.362
where: short stacking energy: -23.244
Base-Backbone interact. energy: -0.458
local terms energy: -34.380780
where:
bonds (distance) C4'-P energy: -7.382
bonds (distance) P-C4' energy: -7.643
flat angles C4'-P-C4' energy: -6.455
flat angles P-C4'-P energy: -5.834
tors. eta vs tors. theta energy: -7.066
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 43
Temperature: 1.000000
Total energy: -107.303071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.303071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.303071 (E_RNA)
where:
Base-Base interactions energy: -67.880
where: short stacking energy: -25.135
Base-Backbone interact. energy: -0.511
local terms energy: -38.911274
where:
bonds (distance) C4'-P energy: -8.040
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -7.809
flat angles P-C4'-P energy: -7.527
tors. eta vs tors. theta energy: -6.448
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 43
Temperature: 1.050000
Total energy: -104.994317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.994317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.994317 (E_RNA)
where:
Base-Base interactions energy: -70.888
where: short stacking energy: -28.236
Base-Backbone interact. energy: -0.181
local terms energy: -33.925570
where:
bonds (distance) C4'-P energy: -7.154
bonds (distance) P-C4' energy: -6.238
flat angles C4'-P-C4' energy: -8.526
flat angles P-C4'-P energy: -6.322
tors. eta vs tors. theta energy: -5.687
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -100.341354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.341354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.447944 (E_RNA)
where:
Base-Base interactions energy: -64.029
where: short stacking energy: -22.265
Base-Backbone interact. energy: -0.380
local terms energy: -36.039029
where:
bonds (distance) C4'-P energy: -8.627
bonds (distance) P-C4' energy: -6.680
flat angles C4'-P-C4' energy: -8.394
flat angles P-C4'-P energy: -3.996
tors. eta vs tors. theta energy: -8.341
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 43
Temperature: 1.150000
Total energy: -98.973069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.973069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.973069 (E_RNA)
where:
Base-Base interactions energy: -66.487
where: short stacking energy: -26.623
Base-Backbone interact. energy: -0.392
local terms energy: -32.094777
where:
bonds (distance) C4'-P energy: -6.124
bonds (distance) P-C4' energy: -8.622
flat angles C4'-P-C4' energy: -4.849
flat angles P-C4'-P energy: -3.733
tors. eta vs tors. theta energy: -8.767
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 43
Temperature: 1.200000
Total energy: -93.960950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.960950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.105138 (E_RNA)
where:
Base-Base interactions energy: -61.892
where: short stacking energy: -27.731
Base-Backbone interact. energy: -0.001
local terms energy: -32.212053
where:
bonds (distance) C4'-P energy: -6.983
bonds (distance) P-C4' energy: -8.404
flat angles C4'-P-C4' energy: -7.662
flat angles P-C4'-P energy: -2.840
tors. eta vs tors. theta energy: -6.323
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 43
Temperature: 1.250000
Total energy: -98.111794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.111794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.111794 (E_RNA)
where:
Base-Base interactions energy: -64.815
where: short stacking energy: -24.196
Base-Backbone interact. energy: -0.438
local terms energy: -32.858139
where:
bonds (distance) C4'-P energy: -8.457
bonds (distance) P-C4' energy: -8.609
flat angles C4'-P-C4' energy: -4.252
flat angles P-C4'-P energy: -5.874
tors. eta vs tors. theta energy: -5.666
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 43
Temperature: 1.300000
Total energy: -98.471608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.471608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.524172 (E_RNA)
where:
Base-Base interactions energy: -61.730
where: short stacking energy: -24.514
Base-Backbone interact. energy: -0.043
local terms energy: -36.751009
where:
bonds (distance) C4'-P energy: -8.263
bonds (distance) P-C4' energy: -7.339
flat angles C4'-P-C4' energy: -7.804
flat angles P-C4'-P energy: -7.135
tors. eta vs tors. theta energy: -6.209
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -84.161231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -84.161231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -84.168111 (E_RNA)
where:
Base-Base interactions energy: -59.189
where: short stacking energy: -24.877
Base-Backbone interact. energy: -0.005
local terms energy: -24.973824
where:
bonds (distance) C4'-P energy: -4.968
bonds (distance) P-C4' energy: -9.084
flat angles C4'-P-C4' energy: -5.860
flat angles P-C4'-P energy: -1.624
tors. eta vs tors. theta energy: -3.438
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -109.609211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.609211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.615505 (E_RNA)
where:
Base-Base interactions energy: -71.829
where: short stacking energy: -29.926
Base-Backbone interact. energy: -1.456
local terms energy: -36.330052
where:
bonds (distance) C4'-P energy: -7.986
bonds (distance) P-C4' energy: -7.953
flat angles C4'-P-C4' energy: -7.436
flat angles P-C4'-P energy: -6.368
tors. eta vs tors. theta energy: -6.587
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 44
Temperature: 0.950000
Total energy: -104.968075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.968075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.007825 (E_RNA)
where:
Base-Base interactions energy: -68.123
where: short stacking energy: -29.661
Base-Backbone interact. energy: -0.105
local terms energy: -36.779718
where:
bonds (distance) C4'-P energy: -7.005
bonds (distance) P-C4' energy: -7.410
flat angles C4'-P-C4' energy: -8.596
flat angles P-C4'-P energy: -6.524
tors. eta vs tors. theta energy: -7.245
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 44
Temperature: 1.000000
Total energy: -107.446085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.446085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.478974 (E_RNA)
where:
Base-Base interactions energy: -70.494
where: short stacking energy: -29.336
Base-Backbone interact. energy: -0.479
local terms energy: -36.506170
where:
bonds (distance) C4'-P energy: -7.782
bonds (distance) P-C4' energy: -7.044
flat angles C4'-P-C4' energy: -7.188
flat angles P-C4'-P energy: -5.285
tors. eta vs tors. theta energy: -9.207
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 44
Temperature: 1.050000
Total energy: -100.128201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.128201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.128201 (E_RNA)
where:
Base-Base interactions energy: -65.318
where: short stacking energy: -26.398
Base-Backbone interact. energy: -0.001
local terms energy: -34.809635
where:
bonds (distance) C4'-P energy: -6.416
bonds (distance) P-C4' energy: -7.826
flat angles C4'-P-C4' energy: -7.984
flat angles P-C4'-P energy: -6.106
tors. eta vs tors. theta energy: -6.478
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 44
Temperature: 1.100000
Total energy: -99.909597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.909597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.369629 (E_RNA)
where:
Base-Base interactions energy: -65.560
where: short stacking energy: -26.295
Base-Backbone interact. energy: -0.005
local terms energy: -34.804542
where:
bonds (distance) C4'-P energy: -8.325
bonds (distance) P-C4' energy: -8.572
flat angles C4'-P-C4' energy: -8.476
flat angles P-C4'-P energy: -3.687
tors. eta vs tors. theta energy: -5.745
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 44
Temperature: 1.150000
Total energy: -101.819203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.819203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.830288 (E_RNA)
where:
Base-Base interactions energy: -66.708
where: short stacking energy: -21.552
Base-Backbone interact. energy: -0.002
local terms energy: -35.120350
where:
bonds (distance) C4'-P energy: -5.854
bonds (distance) P-C4' energy: -8.447
flat angles C4'-P-C4' energy: -7.520
flat angles P-C4'-P energy: -6.448
tors. eta vs tors. theta energy: -6.851
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 44
Temperature: 1.200000
Total energy: -100.235184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.235184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.239461 (E_RNA)
where:
Base-Base interactions energy: -64.376
where: short stacking energy: -28.067
Base-Backbone interact. energy: 0.061
local terms energy: -35.925220
where:
bonds (distance) C4'-P energy: -8.466
bonds (distance) P-C4' energy: -9.575
flat angles C4'-P-C4' energy: -6.575
flat angles P-C4'-P energy: -5.753
tors. eta vs tors. theta energy: -5.557
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -96.717227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.717227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.746023 (E_RNA)
where:
Base-Base interactions energy: -63.676
where: short stacking energy: -23.889
Base-Backbone interact. energy: -1.657
local terms energy: -31.412370
where:
bonds (distance) C4'-P energy: -6.300
bonds (distance) P-C4' energy: -5.023
flat angles C4'-P-C4' energy: -8.783
flat angles P-C4'-P energy: -6.093
tors. eta vs tors. theta energy: -5.213
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 44
Temperature: 1.300000
Total energy: -94.007556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.007556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.033814 (E_RNA)
where:
Base-Base interactions energy: -61.270
where: short stacking energy: -24.260
Base-Backbone interact. energy: -1.019
local terms energy: -31.745353
where:
bonds (distance) C4'-P energy: -6.139
bonds (distance) P-C4' energy: -9.112
flat angles C4'-P-C4' energy: -6.056
flat angles P-C4'-P energy: -2.340
tors. eta vs tors. theta energy: -8.098
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -85.959541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.959541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.070649 (E_RNA)
where:
Base-Base interactions energy: -54.287
where: short stacking energy: -18.623
Base-Backbone interact. energy: -0.149
local terms energy: -31.633911
where:
bonds (distance) C4'-P energy: -6.485
bonds (distance) P-C4' energy: -9.560
flat angles C4'-P-C4' energy: -2.985
flat angles P-C4'-P energy: -6.302
tors. eta vs tors. theta energy: -6.302
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -107.648032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.648032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.660345 (E_RNA)
where:
Base-Base interactions energy: -71.169
where: short stacking energy: -29.745
Base-Backbone interact. energy: -0.001
local terms energy: -36.491308
where:
bonds (distance) C4'-P energy: -8.495
bonds (distance) P-C4' energy: -7.762
flat angles C4'-P-C4' energy: -7.867
flat angles P-C4'-P energy: -4.873
tors. eta vs tors. theta energy: -7.494
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 45
Temperature: 0.950000
Total energy: -108.062417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.062417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.181109 (E_RNA)
where:
Base-Base interactions energy: -69.317
where: short stacking energy: -29.804
Base-Backbone interact. energy: -0.269
local terms energy: -38.594882
where:
bonds (distance) C4'-P energy: -7.191
bonds (distance) P-C4' energy: -9.320
flat angles C4'-P-C4' energy: -8.961
flat angles P-C4'-P energy: -5.536
tors. eta vs tors. theta energy: -7.587
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 45
Temperature: 1.000000
Total energy: -104.312268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.312268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.312268 (E_RNA)
where:
Base-Base interactions energy: -69.762
where: short stacking energy: -27.065
Base-Backbone interact. energy: -0.364
local terms energy: -34.185705
where:
bonds (distance) C4'-P energy: -3.956
bonds (distance) P-C4' energy: -9.112
flat angles C4'-P-C4' energy: -8.815
flat angles P-C4'-P energy: -4.686
tors. eta vs tors. theta energy: -7.616
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 45
Temperature: 1.050000
Total energy: -105.489831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.489831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.492657 (E_RNA)
where:
Base-Base interactions energy: -67.311
where: short stacking energy: -29.839
Base-Backbone interact. energy: -1.442
local terms energy: -36.740046
where:
bonds (distance) C4'-P energy: -8.549
bonds (distance) P-C4' energy: -7.100
flat angles C4'-P-C4' energy: -8.304
flat angles P-C4'-P energy: -5.955
tors. eta vs tors. theta energy: -6.832
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 45
Temperature: 1.100000
Total energy: -102.806779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.806779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.806779 (E_RNA)
where:
Base-Base interactions energy: -71.282
where: short stacking energy: -27.420
Base-Backbone interact. energy: -0.052
local terms energy: -31.473297
where:
bonds (distance) C4'-P energy: -8.291
bonds (distance) P-C4' energy: -7.978
flat angles C4'-P-C4' energy: -5.643
flat angles P-C4'-P energy: -0.972
tors. eta vs tors. theta energy: -8.589
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 45
Temperature: 1.150000
Total energy: -100.054371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.054371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.061013 (E_RNA)
where:
Base-Base interactions energy: -62.980
where: short stacking energy: -23.383
Base-Backbone interact. energy: -0.012
local terms energy: -37.069790
where:
bonds (distance) C4'-P energy: -8.156
bonds (distance) P-C4' energy: -9.066
flat angles C4'-P-C4' energy: -8.828
flat angles P-C4'-P energy: -4.795
tors. eta vs tors. theta energy: -6.225
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 45
Temperature: 1.200000
Total energy: -98.465503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.465503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.617404 (E_RNA)
where:
Base-Base interactions energy: -60.293
where: short stacking energy: -20.833
Base-Backbone interact. energy: -1.526
local terms energy: -36.797744
where:
bonds (distance) C4'-P energy: -8.813
bonds (distance) P-C4' energy: -8.440
flat angles C4'-P-C4' energy: -8.363
flat angles P-C4'-P energy: -4.989
tors. eta vs tors. theta energy: -6.192
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 45
Temperature: 1.250000
Total energy: -94.039859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.039859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.060539 (E_RNA)
where:
Base-Base interactions energy: -60.297
where: short stacking energy: -24.596
Base-Backbone interact. energy: -0.684
local terms energy: -33.079948
where:
bonds (distance) C4'-P energy: -6.852
bonds (distance) P-C4' energy: -8.140
flat angles C4'-P-C4' energy: -6.715
flat angles P-C4'-P energy: -3.352
tors. eta vs tors. theta energy: -8.022
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 45
Temperature: 1.300000
Total energy: -99.021765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.021765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.021765 (E_RNA)
where:
Base-Base interactions energy: -72.495
where: short stacking energy: -28.757
Base-Backbone interact. energy: -2.019
local terms energy: -24.507195
where:
bonds (distance) C4'-P energy: -6.755
bonds (distance) P-C4' energy: -5.497
flat angles C4'-P-C4' energy: -5.122
flat angles P-C4'-P energy: -2.975
tors. eta vs tors. theta energy: -4.157
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -89.394018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.394018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.491899 (E_RNA)
where:
Base-Base interactions energy: -57.064
where: short stacking energy: -22.806
Base-Backbone interact. energy: -1.664
local terms energy: -30.764034
where:
bonds (distance) C4'-P energy: -5.936
bonds (distance) P-C4' energy: -5.005
flat angles C4'-P-C4' energy: -8.330
flat angles P-C4'-P energy: -4.713
tors. eta vs tors. theta energy: -6.780
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -108.028185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.028185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.030030 (E_RNA)
where:
Base-Base interactions energy: -68.300
where: short stacking energy: -32.073
Base-Backbone interact. energy: -1.664
local terms energy: -38.065668
where:
bonds (distance) C4'-P energy: -8.201
bonds (distance) P-C4' energy: -8.196
flat angles C4'-P-C4' energy: -8.799
flat angles P-C4'-P energy: -6.203
tors. eta vs tors. theta energy: -6.667
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 46
Temperature: 0.950000
Total energy: -105.515206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.515206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.585430 (E_RNA)
where:
Base-Base interactions energy: -65.471
where: short stacking energy: -21.846
Base-Backbone interact. energy: -0.066
local terms energy: -40.048349
where:
bonds (distance) C4'-P energy: -7.410
bonds (distance) P-C4' energy: -9.553
flat angles C4'-P-C4' energy: -9.192
flat angles P-C4'-P energy: -4.588
tors. eta vs tors. theta energy: -9.306
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 46
Temperature: 1.000000
Total energy: -106.925487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.925487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.925487 (E_RNA)
where:
Base-Base interactions energy: -70.949
where: short stacking energy: -28.978
Base-Backbone interact. energy: -1.298
local terms energy: -34.678903
where:
bonds (distance) C4'-P energy: -8.415
bonds (distance) P-C4' energy: -7.598
flat angles C4'-P-C4' energy: -7.879
flat angles P-C4'-P energy: -4.174
tors. eta vs tors. theta energy: -6.613
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 46
Temperature: 1.050000
Total energy: -94.295669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.295669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.308272 (E_RNA)
where:
Base-Base interactions energy: -59.162
where: short stacking energy: -24.131
Base-Backbone interact. energy: -0.053
local terms energy: -35.093594
where:
bonds (distance) C4'-P energy: -8.288
bonds (distance) P-C4' energy: -8.146
flat angles C4'-P-C4' energy: -7.949
flat angles P-C4'-P energy: -5.288
tors. eta vs tors. theta energy: -5.422
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 46
Temperature: 1.100000
Total energy: -101.477023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.477023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.573937 (E_RNA)
where:
Base-Base interactions energy: -66.074
where: short stacking energy: -28.284
Base-Backbone interact. energy: -0.597
local terms energy: -34.902138
where:
bonds (distance) C4'-P energy: -8.627
bonds (distance) P-C4' energy: -6.812
flat angles C4'-P-C4' energy: -7.358
flat angles P-C4'-P energy: -3.724
tors. eta vs tors. theta energy: -8.381
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 46
Temperature: 1.150000
Total energy: -98.103848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.103848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.134158 (E_RNA)
where:
Base-Base interactions energy: -65.186
where: short stacking energy: -23.926
Base-Backbone interact. energy: -0.007
local terms energy: -32.941208
where:
bonds (distance) C4'-P energy: -2.919
bonds (distance) P-C4' energy: -8.411
flat angles C4'-P-C4' energy: -7.804
flat angles P-C4'-P energy: -5.516
tors. eta vs tors. theta energy: -8.290
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 46
Temperature: 1.200000
Total energy: -96.372683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.372683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.372683 (E_RNA)
where:
Base-Base interactions energy: -64.166
where: short stacking energy: -26.045
Base-Backbone interact. energy: -0.211
local terms energy: -31.995266
where:
bonds (distance) C4'-P energy: -8.611
bonds (distance) P-C4' energy: -5.733
flat angles C4'-P-C4' energy: -7.251
flat angles P-C4'-P energy: -4.564
tors. eta vs tors. theta energy: -5.836
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 46
Temperature: 1.250000
Total energy: -95.651914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.651914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.742839 (E_RNA)
where:
Base-Base interactions energy: -67.358
where: short stacking energy: -26.354
Base-Backbone interact. energy: -0.084
local terms energy: -28.300139
where:
bonds (distance) C4'-P energy: -6.488
bonds (distance) P-C4' energy: -6.210
flat angles C4'-P-C4' energy: -3.772
flat angles P-C4'-P energy: -6.565
tors. eta vs tors. theta energy: -5.265
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 46
Temperature: 1.300000
Total energy: -89.546607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.546607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.574060 (E_RNA)
where:
Base-Base interactions energy: -59.401
where: short stacking energy: -27.323
Base-Backbone interact. energy: -0.962
local terms energy: -29.210986
where:
bonds (distance) C4'-P energy: -2.434
bonds (distance) P-C4' energy: -6.730
flat angles C4'-P-C4' energy: -5.366
flat angles P-C4'-P energy: -5.849
tors. eta vs tors. theta energy: -8.832
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -88.153814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.153814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.174021 (E_RNA)
where:
Base-Base interactions energy: -58.987
where: short stacking energy: -22.046
Base-Backbone interact. energy: -0.274
local terms energy: -28.912268
where:
bonds (distance) C4'-P energy: -6.884
bonds (distance) P-C4' energy: -9.811
flat angles C4'-P-C4' energy: -7.382
flat angles P-C4'-P energy: -0.581
tors. eta vs tors. theta energy: -4.255
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -109.589856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.589856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.589856 (E_RNA)
where:
Base-Base interactions energy: -71.725
where: short stacking energy: -30.348
Base-Backbone interact. energy: -0.640
local terms energy: -37.224245
where:
bonds (distance) C4'-P energy: -6.951
bonds (distance) P-C4' energy: -9.585
flat angles C4'-P-C4' energy: -6.738
flat angles P-C4'-P energy: -5.921
tors. eta vs tors. theta energy: -8.029
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 47
Temperature: 0.950000
Total energy: -106.538523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.538523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.600952 (E_RNA)
where:
Base-Base interactions energy: -73.390
where: short stacking energy: -28.102
Base-Backbone interact. energy: -1.247
local terms energy: -31.963945
where:
bonds (distance) C4'-P energy: -5.269
bonds (distance) P-C4' energy: -8.041
flat angles C4'-P-C4' energy: -8.133
flat angles P-C4'-P energy: -4.626
tors. eta vs tors. theta energy: -5.895
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 47
Temperature: 1.000000
Total energy: -103.527708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.527708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.548127 (E_RNA)
where:
Base-Base interactions energy: -68.111
where: short stacking energy: -27.876
Base-Backbone interact. energy: -0.000
local terms energy: -35.436854
where:
bonds (distance) C4'-P energy: -8.735
bonds (distance) P-C4' energy: -6.382
flat angles C4'-P-C4' energy: -7.869
flat angles P-C4'-P energy: -3.807
tors. eta vs tors. theta energy: -8.644
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 47
Temperature: 1.050000
Total energy: -106.599732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.599732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.599732 (E_RNA)
where:
Base-Base interactions energy: -70.043
where: short stacking energy: -31.297
Base-Backbone interact. energy: -1.758
local terms energy: -34.799040
where:
bonds (distance) C4'-P energy: -5.501
bonds (distance) P-C4' energy: -8.883
flat angles C4'-P-C4' energy: -7.401
flat angles P-C4'-P energy: -4.663
tors. eta vs tors. theta energy: -8.351
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 47
Temperature: 1.100000
Total energy: -104.426512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.426512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.431951 (E_RNA)
where:
Base-Base interactions energy: -71.014
where: short stacking energy: -34.274
Base-Backbone interact. energy: -0.000
local terms energy: -33.417117
where:
bonds (distance) C4'-P energy: -8.342
bonds (distance) P-C4' energy: -6.851
flat angles C4'-P-C4' energy: -6.022
flat angles P-C4'-P energy: -4.402
tors. eta vs tors. theta energy: -7.801
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 47
Temperature: 1.150000
Total energy: -95.813105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.813105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.958698 (E_RNA)
where:
Base-Base interactions energy: -64.971
where: short stacking energy: -22.963
Base-Backbone interact. energy: -0.093
local terms energy: -30.894588
where:
bonds (distance) C4'-P energy: -6.010
bonds (distance) P-C4' energy: -6.983
flat angles C4'-P-C4' energy: -5.689
flat angles P-C4'-P energy: -6.765
tors. eta vs tors. theta energy: -5.448
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 47
Temperature: 1.200000
Total energy: -97.170812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.170812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.216071 (E_RNA)
where:
Base-Base interactions energy: -62.119
where: short stacking energy: -22.242
Base-Backbone interact. energy: -0.782
local terms energy: -34.314889
where:
bonds (distance) C4'-P energy: -7.439
bonds (distance) P-C4' energy: -7.799
flat angles C4'-P-C4' energy: -6.583
flat angles P-C4'-P energy: -7.264
tors. eta vs tors. theta energy: -5.230
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 47
Temperature: 1.250000
Total energy: -95.013594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.013594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.033033 (E_RNA)
where:
Base-Base interactions energy: -67.643
where: short stacking energy: -27.904
Base-Backbone interact. energy: -0.241
local terms energy: -27.148848
where:
bonds (distance) C4'-P energy: -5.050
bonds (distance) P-C4' energy: -6.538
flat angles C4'-P-C4' energy: -6.140
flat angles P-C4'-P energy: -2.877
tors. eta vs tors. theta energy: -6.543
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 47
Temperature: 1.300000
Total energy: -100.562073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.562073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.763595 (E_RNA)
where:
Base-Base interactions energy: -67.072
where: short stacking energy: -27.347
Base-Backbone interact. energy: -0.001
local terms energy: -33.690656
where:
bonds (distance) C4'-P energy: -5.978
bonds (distance) P-C4' energy: -8.880
flat angles C4'-P-C4' energy: -7.771
flat angles P-C4'-P energy: -3.761
tors. eta vs tors. theta energy: -7.301
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -73.340847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -73.340847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -75.001499 (E_RNA)
where:
Base-Base interactions energy: -52.109
where: short stacking energy: -19.491
Base-Backbone interact. energy: -1.746
local terms energy: -21.146969
where:
bonds (distance) C4'-P energy: -6.632
bonds (distance) P-C4' energy: -3.882
flat angles C4'-P-C4' energy: -4.943
flat angles P-C4'-P energy: -1.621
tors. eta vs tors. theta energy: -4.069
Dist. restrs. and SS energy: 1.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -107.652743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.652743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.697938 (E_RNA)
where:
Base-Base interactions energy: -69.513
where: short stacking energy: -27.431
Base-Backbone interact. energy: -1.225
local terms energy: -36.960356
where:
bonds (distance) C4'-P energy: -8.441
bonds (distance) P-C4' energy: -9.575
flat angles C4'-P-C4' energy: -6.093
flat angles P-C4'-P energy: -6.783
tors. eta vs tors. theta energy: -6.069
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 48
Temperature: 0.950000
Total energy: -106.842646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.842646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.842646 (E_RNA)
where:
Base-Base interactions energy: -73.741
where: short stacking energy: -26.580
Base-Backbone interact. energy: -0.072
local terms energy: -33.029463
where:
bonds (distance) C4'-P energy: -6.371
bonds (distance) P-C4' energy: -7.950
flat angles C4'-P-C4' energy: -7.505
flat angles P-C4'-P energy: -3.187
tors. eta vs tors. theta energy: -8.017
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 48
Temperature: 1.000000
Total energy: -107.424023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.424023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.437419 (E_RNA)
where:
Base-Base interactions energy: -72.840
where: short stacking energy: -29.760
Base-Backbone interact. energy: -0.468
local terms energy: -34.129242
where:
bonds (distance) C4'-P energy: -7.302
bonds (distance) P-C4' energy: -7.100
flat angles C4'-P-C4' energy: -8.102
flat angles P-C4'-P energy: -4.819
tors. eta vs tors. theta energy: -6.806
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 48
Temperature: 1.050000
Total energy: -103.451293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.451293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.462349 (E_RNA)
where:
Base-Base interactions energy: -67.455
where: short stacking energy: -28.449
Base-Backbone interact. energy: -0.528
local terms energy: -35.478951
where:
bonds (distance) C4'-P energy: -7.944
bonds (distance) P-C4' energy: -8.901
flat angles C4'-P-C4' energy: -8.186
flat angles P-C4'-P energy: -4.931
tors. eta vs tors. theta energy: -5.516
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 48
Temperature: 1.100000
Total energy: -104.925998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.925998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.925998 (E_RNA)
where:
Base-Base interactions energy: -70.646
where: short stacking energy: -27.336
Base-Backbone interact. energy: -1.388
local terms energy: -32.892650
where:
bonds (distance) C4'-P energy: -5.688
bonds (distance) P-C4' energy: -6.227
flat angles C4'-P-C4' energy: -9.146
flat angles P-C4'-P energy: -4.510
tors. eta vs tors. theta energy: -7.321
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 48
Temperature: 1.150000
Total energy: -97.450195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.450195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.498133 (E_RNA)
where:
Base-Base interactions energy: -63.428
where: short stacking energy: -24.168
Base-Backbone interact. energy: -0.000
local terms energy: -34.069659
where:
bonds (distance) C4'-P energy: -7.390
bonds (distance) P-C4' energy: -6.826
flat angles C4'-P-C4' energy: -8.793
flat angles P-C4'-P energy: -4.749
tors. eta vs tors. theta energy: -6.312
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 48
Temperature: 1.200000
Total energy: -95.316238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.316238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.316238 (E_RNA)
where:
Base-Base interactions energy: -58.869
where: short stacking energy: -22.033
Base-Backbone interact. energy: -0.434
local terms energy: -36.012833
where:
bonds (distance) C4'-P energy: -8.520
bonds (distance) P-C4' energy: -6.668
flat angles C4'-P-C4' energy: -7.211
flat angles P-C4'-P energy: -4.202
tors. eta vs tors. theta energy: -9.413
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 48
Temperature: 1.250000
Total energy: -96.230146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.230146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.390003 (E_RNA)
where:
Base-Base interactions energy: -64.853
where: short stacking energy: -25.923
Base-Backbone interact. energy: -0.088
local terms energy: -31.449647
where:
bonds (distance) C4'-P energy: -5.093
bonds (distance) P-C4' energy: -7.789
flat angles C4'-P-C4' energy: -8.679
flat angles P-C4'-P energy: -2.716
tors. eta vs tors. theta energy: -7.172
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 48
Temperature: 1.300000
Total energy: -92.384868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.384868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.452121 (E_RNA)
where:
Base-Base interactions energy: -61.209
where: short stacking energy: -23.162
Base-Backbone interact. energy: -0.301
local terms energy: -30.942075
where:
bonds (distance) C4'-P energy: -6.640
bonds (distance) P-C4' energy: -6.227
flat angles C4'-P-C4' energy: -6.572
flat angles P-C4'-P energy: -7.116
tors. eta vs tors. theta energy: -4.387
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -89.867373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.867373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.146350 (E_RNA)
where:
Base-Base interactions energy: -57.850
where: short stacking energy: -23.904
Base-Backbone interact. energy: -1.382
local terms energy: -30.914012
where:
bonds (distance) C4'-P energy: -7.071
bonds (distance) P-C4' energy: -4.926
flat angles C4'-P-C4' energy: -6.957
flat angles P-C4'-P energy: -4.463
tors. eta vs tors. theta energy: -7.498
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -107.253746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.253746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.256873 (E_RNA)
where:
Base-Base interactions energy: -70.707
where: short stacking energy: -28.457
Base-Backbone interact. energy: -1.257
local terms energy: -35.292768
where:
bonds (distance) C4'-P energy: -6.921
bonds (distance) P-C4' energy: -7.358
flat angles C4'-P-C4' energy: -8.233
flat angles P-C4'-P energy: -5.681
tors. eta vs tors. theta energy: -7.099
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 49
Temperature: 0.950000
Total energy: -108.311442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.311442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.311442 (E_RNA)
where:
Base-Base interactions energy: -69.687
where: short stacking energy: -27.984
Base-Backbone interact. energy: -0.425
local terms energy: -38.199218
where:
bonds (distance) C4'-P energy: -8.581
bonds (distance) P-C4' energy: -8.440
flat angles C4'-P-C4' energy: -8.161
flat angles P-C4'-P energy: -4.883
tors. eta vs tors. theta energy: -8.134
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 49
Temperature: 1.000000
Total energy: -100.729973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.729973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.959707 (E_RNA)
where:
Base-Base interactions energy: -66.758
where: short stacking energy: -30.972
Base-Backbone interact. energy: -0.002
local terms energy: -34.199708
where:
bonds (distance) C4'-P energy: -7.986
bonds (distance) P-C4' energy: -8.905
flat angles C4'-P-C4' energy: -9.227
flat angles P-C4'-P energy: -2.598
tors. eta vs tors. theta energy: -5.485
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 49
Temperature: 1.050000
Total energy: -103.151951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.151951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.283869 (E_RNA)
where:
Base-Base interactions energy: -69.966
where: short stacking energy: -29.027
Base-Backbone interact. energy: -0.294
local terms energy: -33.023379
where:
bonds (distance) C4'-P energy: -8.412
bonds (distance) P-C4' energy: -7.207
flat angles C4'-P-C4' energy: -8.071
flat angles P-C4'-P energy: -2.390
tors. eta vs tors. theta energy: -6.944
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 49
Temperature: 1.100000
Total energy: -103.386306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.386306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.386306 (E_RNA)
where:
Base-Base interactions energy: -66.666
where: short stacking energy: -25.271
Base-Backbone interact. energy: -0.048
local terms energy: -36.672001
where:
bonds (distance) C4'-P energy: -8.805
bonds (distance) P-C4' energy: -8.115
flat angles C4'-P-C4' energy: -7.065
flat angles P-C4'-P energy: -5.485
tors. eta vs tors. theta energy: -7.202
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 49
Temperature: 1.150000
Total energy: -101.841236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.841236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.841236 (E_RNA)
where:
Base-Base interactions energy: -66.169
where: short stacking energy: -27.603
Base-Backbone interact. energy: -0.003
local terms energy: -35.669137
where:
bonds (distance) C4'-P energy: -6.648
bonds (distance) P-C4' energy: -8.662
flat angles C4'-P-C4' energy: -6.290
flat angles P-C4'-P energy: -7.474
tors. eta vs tors. theta energy: -6.596
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 49
Temperature: 1.200000
Total energy: -104.613750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.613750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.613750 (E_RNA)
where:
Base-Base interactions energy: -72.400
where: short stacking energy: -33.949
Base-Backbone interact. energy: 0.132
local terms energy: -32.345702
where:
bonds (distance) C4'-P energy: -4.330
bonds (distance) P-C4' energy: -6.913
flat angles C4'-P-C4' energy: -6.840
flat angles P-C4'-P energy: -5.673
tors. eta vs tors. theta energy: -8.589
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 49
Temperature: 1.250000
Total energy: -93.923807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.923807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.980105 (E_RNA)
where:
Base-Base interactions energy: -60.781
where: short stacking energy: -21.444
Base-Backbone interact. energy: -1.023
local terms energy: -32.176256
where:
bonds (distance) C4'-P energy: -7.028
bonds (distance) P-C4' energy: -5.926
flat angles C4'-P-C4' energy: -8.689
flat angles P-C4'-P energy: -4.582
tors. eta vs tors. theta energy: -5.951
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 49
Temperature: 1.300000
Total energy: -91.209607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.209607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.240393 (E_RNA)
where:
Base-Base interactions energy: -62.304
where: short stacking energy: -25.420
Base-Backbone interact. energy: -0.036
local terms energy: -28.899992
where:
bonds (distance) C4'-P energy: -5.415
bonds (distance) P-C4' energy: -5.246
flat angles C4'-P-C4' energy: -7.951
flat angles P-C4'-P energy: -5.366
tors. eta vs tors. theta energy: -4.922
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -85.723365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.723365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.244254 (E_RNA)
where:
Base-Base interactions energy: -57.141
where: short stacking energy: -20.812
Base-Backbone interact. energy: -0.716
local terms energy: -28.387428
where:
bonds (distance) C4'-P energy: -6.147
bonds (distance) P-C4' energy: -6.808
flat angles C4'-P-C4' energy: -5.886
flat angles P-C4'-P energy: -4.832
tors. eta vs tors. theta energy: -4.714
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -109.073767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.073767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.073767 (E_RNA)
where:
Base-Base interactions energy: -70.787
where: short stacking energy: -28.221
Base-Backbone interact. energy: -1.494
local terms energy: -36.793149
where:
bonds (distance) C4'-P energy: -7.423
bonds (distance) P-C4' energy: -8.640
flat angles C4'-P-C4' energy: -7.716
flat angles P-C4'-P energy: -6.090
tors. eta vs tors. theta energy: -6.924
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 50
Temperature: 0.950000
Total energy: -107.693855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.693855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.705708 (E_RNA)
where:
Base-Base interactions energy: -75.906
where: short stacking energy: -31.011
Base-Backbone interact. energy: -0.169
local terms energy: -31.630559
where:
bonds (distance) C4'-P energy: -7.792
bonds (distance) P-C4' energy: -8.901
flat angles C4'-P-C4' energy: -8.087
flat angles P-C4'-P energy: -1.910
tors. eta vs tors. theta energy: -4.940
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 50
Temperature: 1.000000
Total energy: -102.973109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.973109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.981554 (E_RNA)
where:
Base-Base interactions energy: -65.527
where: short stacking energy: -27.520
Base-Backbone interact. energy: -0.004
local terms energy: -37.450684
where:
bonds (distance) C4'-P energy: -8.023
bonds (distance) P-C4' energy: -8.799
flat angles C4'-P-C4' energy: -8.841
flat angles P-C4'-P energy: -7.071
tors. eta vs tors. theta energy: -4.716
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 50
Temperature: 1.050000
Total energy: -106.786836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.786836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.851113 (E_RNA)
where:
Base-Base interactions energy: -70.015
where: short stacking energy: -28.850
Base-Backbone interact. energy: -0.575
local terms energy: -36.261356
where:
bonds (distance) C4'-P energy: -7.136
bonds (distance) P-C4' energy: -8.372
flat angles C4'-P-C4' energy: -6.423
flat angles P-C4'-P energy: -7.290
tors. eta vs tors. theta energy: -7.040
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 50
Temperature: 1.100000
Total energy: -103.159103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.159103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.201925 (E_RNA)
where:
Base-Base interactions energy: -66.317
where: short stacking energy: -28.522
Base-Backbone interact. energy: -0.414
local terms energy: -36.470657
where:
bonds (distance) C4'-P energy: -5.928
bonds (distance) P-C4' energy: -9.345
flat angles C4'-P-C4' energy: -5.947
flat angles P-C4'-P energy: -6.983
tors. eta vs tors. theta energy: -8.268
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 50
Temperature: 1.150000
Total energy: -96.103310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.103310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.152004 (E_RNA)
where:
Base-Base interactions energy: -64.088
where: short stacking energy: -23.478
Base-Backbone interact. energy: -1.904
local terms energy: -30.159834
where:
bonds (distance) C4'-P energy: -7.009
bonds (distance) P-C4' energy: -4.092
flat angles C4'-P-C4' energy: -7.665
flat angles P-C4'-P energy: -5.441
tors. eta vs tors. theta energy: -5.952
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 50
Temperature: 1.200000
Total energy: -94.508717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.508717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.538256 (E_RNA)
where:
Base-Base interactions energy: -64.300
where: short stacking energy: -22.714
Base-Backbone interact. energy: 0.265
local terms energy: -30.502895
where:
bonds (distance) C4'-P energy: -4.260
bonds (distance) P-C4' energy: -7.439
flat angles C4'-P-C4' energy: -5.995
flat angles P-C4'-P energy: -6.793
tors. eta vs tors. theta energy: -6.016
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 50
Temperature: 1.250000
Total energy: -99.771834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.771834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.799489 (E_RNA)
where:
Base-Base interactions energy: -61.155
where: short stacking energy: -29.154
Base-Backbone interact. energy: -0.000
local terms energy: -38.644693
where:
bonds (distance) C4'-P energy: -8.520
bonds (distance) P-C4' energy: -8.538
flat angles C4'-P-C4' energy: -7.435
flat angles P-C4'-P energy: -7.021
tors. eta vs tors. theta energy: -7.131
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 50
Temperature: 1.300000
Total energy: -91.212014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.212014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.307089 (E_RNA)
where:
Base-Base interactions energy: -62.276
where: short stacking energy: -22.907
Base-Backbone interact. energy: -0.164
local terms energy: -28.867066
where:
bonds (distance) C4'-P energy: -5.274
bonds (distance) P-C4' energy: -7.569
flat angles C4'-P-C4' energy: -3.684
flat angles P-C4'-P energy: -5.348
tors. eta vs tors. theta energy: -6.992
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -71.460000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -71.460000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -71.975295 (E_RNA)
where:
Base-Base interactions energy: -48.877
where: short stacking energy: -20.719
Base-Backbone interact. energy: -0.608
local terms energy: -22.490963
where:
bonds (distance) C4'-P energy: -6.781
bonds (distance) P-C4' energy: -7.295
flat angles C4'-P-C4' energy: -6.022
flat angles P-C4'-P energy: -0.876
tors. eta vs tors. theta energy: -1.517
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -113.577167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.577167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.577167 (E_RNA)
where:
Base-Base interactions energy: -73.739
where: short stacking energy: -32.107
Base-Backbone interact. energy: -0.771
local terms energy: -39.067306
where:
bonds (distance) C4'-P energy: -8.921
bonds (distance) P-C4' energy: -8.876
flat angles C4'-P-C4' energy: -8.348
flat angles P-C4'-P energy: -4.966
tors. eta vs tors. theta energy: -7.956
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -108.210087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.210087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.210087 (E_RNA)
where:
Base-Base interactions energy: -71.360
where: short stacking energy: -29.370
Base-Backbone interact. energy: -2.113
local terms energy: -34.736557
where:
bonds (distance) C4'-P energy: -8.520
bonds (distance) P-C4' energy: -7.283
flat angles C4'-P-C4' energy: -5.732
flat angles P-C4'-P energy: -5.894
tors. eta vs tors. theta energy: -7.308
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 51
Temperature: 1.000000
Total energy: -102.268513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.268513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.275609 (E_RNA)
where:
Base-Base interactions energy: -64.758
where: short stacking energy: -28.309
Base-Backbone interact. energy: -0.157
local terms energy: -37.360601
where:
bonds (distance) C4'-P energy: -7.382
bonds (distance) P-C4' energy: -8.559
flat angles C4'-P-C4' energy: -8.147
flat angles P-C4'-P energy: -6.147
tors. eta vs tors. theta energy: -7.125
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 51
Temperature: 1.050000
Total energy: -105.254468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.254468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.261814 (E_RNA)
where:
Base-Base interactions energy: -68.164
where: short stacking energy: -29.567
Base-Backbone interact. energy: -0.990
local terms energy: -36.107651
where:
bonds (distance) C4'-P energy: -6.966
bonds (distance) P-C4' energy: -8.023
flat angles C4'-P-C4' energy: -7.404
flat angles P-C4'-P energy: -6.731
tors. eta vs tors. theta energy: -6.983
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 51
Temperature: 1.100000
Total energy: -102.578832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.578832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.601828 (E_RNA)
where:
Base-Base interactions energy: -67.968
where: short stacking energy: -28.150
Base-Backbone interact. energy: -0.001
local terms energy: -34.632951
where:
bonds (distance) C4'-P energy: -7.604
bonds (distance) P-C4' energy: -9.112
flat angles C4'-P-C4' energy: -7.495
flat angles P-C4'-P energy: -3.091
tors. eta vs tors. theta energy: -7.331
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 51
Temperature: 1.150000
Total energy: -101.950813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.950813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.950813 (E_RNA)
where:
Base-Base interactions energy: -63.470
where: short stacking energy: -24.208
Base-Backbone interact. energy: -0.482
local terms energy: -37.998705
where:
bonds (distance) C4'-P energy: -6.665
bonds (distance) P-C4' energy: -9.327
flat angles C4'-P-C4' energy: -7.841
flat angles P-C4'-P energy: -6.905
tors. eta vs tors. theta energy: -7.260
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 51
Temperature: 1.200000
Total energy: -98.928358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.928358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.928358 (E_RNA)
where:
Base-Base interactions energy: -73.071
where: short stacking energy: -29.817
Base-Backbone interact. energy: 0.833
local terms energy: -26.690403
where:
bonds (distance) C4'-P energy: -4.521
bonds (distance) P-C4' energy: -7.326
flat angles C4'-P-C4' energy: -6.017
flat angles P-C4'-P energy: -3.152
tors. eta vs tors. theta energy: -5.675
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 51
Temperature: 1.250000
Total energy: -96.974560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.974560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.974560 (E_RNA)
where:
Base-Base interactions energy: -63.180
where: short stacking energy: -21.358
Base-Backbone interact. energy: -0.022
local terms energy: -33.772343
where:
bonds (distance) C4'-P energy: -6.504
bonds (distance) P-C4' energy: -6.621
flat angles C4'-P-C4' energy: -6.998
flat angles P-C4'-P energy: -6.136
tors. eta vs tors. theta energy: -7.513
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 51
Temperature: 1.300000
Total energy: -89.927332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.927332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.034553 (E_RNA)
where:
Base-Base interactions energy: -57.539
where: short stacking energy: -24.200
Base-Backbone interact. energy: -0.049
local terms energy: -32.446849
where:
bonds (distance) C4'-P energy: -3.725
bonds (distance) P-C4' energy: -7.094
flat angles C4'-P-C4' energy: -8.006
flat angles P-C4'-P energy: -4.925
tors. eta vs tors. theta energy: -8.698
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -91.138386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.138386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.144675 (E_RNA)
where:
Base-Base interactions energy: -64.705
where: short stacking energy: -24.216
Base-Backbone interact. energy: -0.396
local terms energy: -26.044020
where:
bonds (distance) C4'-P energy: -3.912
bonds (distance) P-C4' energy: -7.749
flat angles C4'-P-C4' energy: -3.789
flat angles P-C4'-P energy: -3.605
tors. eta vs tors. theta energy: -6.989
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -108.534728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.534728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.572597 (E_RNA)
where:
Base-Base interactions energy: -69.852
where: short stacking energy: -29.771
Base-Backbone interact. energy: -2.371
local terms energy: -36.350107
where:
bonds (distance) C4'-P energy: -8.296
bonds (distance) P-C4' energy: -7.097
flat angles C4'-P-C4' energy: -6.311
flat angles P-C4'-P energy: -6.226
tors. eta vs tors. theta energy: -8.420
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 52
Temperature: 0.950000
Total energy: -104.532515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.532515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.549129 (E_RNA)
where:
Base-Base interactions energy: -69.088
where: short stacking energy: -29.005
Base-Backbone interact. energy: -1.794
local terms energy: -33.666950
where:
bonds (distance) C4'-P energy: -6.433
bonds (distance) P-C4' energy: -8.665
flat angles C4'-P-C4' energy: -5.389
flat angles P-C4'-P energy: -4.922
tors. eta vs tors. theta energy: -8.258
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 52
Temperature: 1.000000
Total energy: -109.331287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.331287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.331287 (E_RNA)
where:
Base-Base interactions energy: -70.376
where: short stacking energy: -25.628
Base-Backbone interact. energy: -0.331
local terms energy: -38.624278
where:
bonds (distance) C4'-P energy: -8.209
bonds (distance) P-C4' energy: -8.833
flat angles C4'-P-C4' energy: -6.348
flat angles P-C4'-P energy: -6.755
tors. eta vs tors. theta energy: -8.479
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 52
Temperature: 1.050000
Total energy: -101.076077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.076077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.076077 (E_RNA)
where:
Base-Base interactions energy: -67.197
where: short stacking energy: -26.329
Base-Backbone interact. energy: -0.378
local terms energy: -33.501715
where:
bonds (distance) C4'-P energy: -8.573
bonds (distance) P-C4' energy: -7.839
flat angles C4'-P-C4' energy: -6.637
flat angles P-C4'-P energy: -5.487
tors. eta vs tors. theta energy: -4.965
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 52
Temperature: 1.100000
Total energy: -105.236237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.236237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.236237 (E_RNA)
where:
Base-Base interactions energy: -68.983
where: short stacking energy: -27.108
Base-Backbone interact. energy: -0.924
local terms energy: -35.329473
where:
bonds (distance) C4'-P energy: -6.761
bonds (distance) P-C4' energy: -7.330
flat angles C4'-P-C4' energy: -7.761
flat angles P-C4'-P energy: -6.629
tors. eta vs tors. theta energy: -6.849
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 52
Temperature: 1.150000
Total energy: -98.809056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.809056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.841370 (E_RNA)
where:
Base-Base interactions energy: -67.739
where: short stacking energy: -28.320
Base-Backbone interact. energy: -0.471
local terms energy: -30.631384
where:
bonds (distance) C4'-P energy: -6.743
bonds (distance) P-C4' energy: -7.725
flat angles C4'-P-C4' energy: -6.418
flat angles P-C4'-P energy: -2.907
tors. eta vs tors. theta energy: -6.839
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 52
Temperature: 1.200000
Total energy: -95.198222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.198222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.234534 (E_RNA)
where:
Base-Base interactions energy: -68.135
where: short stacking energy: -29.202
Base-Backbone interact. energy: -1.308
local terms energy: -25.791900
where:
bonds (distance) C4'-P energy: -0.654
bonds (distance) P-C4' energy: -5.664
flat angles C4'-P-C4' energy: -7.192
flat angles P-C4'-P energy: -6.030
tors. eta vs tors. theta energy: -6.252
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 52
Temperature: 1.250000
Total energy: -95.982662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.982662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.982662 (E_RNA)
where:
Base-Base interactions energy: -62.829
where: short stacking energy: -23.626
Base-Backbone interact. energy: -0.483
local terms energy: -32.670474
where:
bonds (distance) C4'-P energy: -5.651
bonds (distance) P-C4' energy: -9.317
flat angles C4'-P-C4' energy: -7.105
flat angles P-C4'-P energy: -5.069
tors. eta vs tors. theta energy: -5.529
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 52
Temperature: 1.300000
Total energy: -92.857639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.857639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.012785 (E_RNA)
where:
Base-Base interactions energy: -59.923
where: short stacking energy: -28.566
Base-Backbone interact. energy: -0.176
local terms energy: -32.913823
where:
bonds (distance) C4'-P energy: -7.455
bonds (distance) P-C4' energy: -5.559
flat angles C4'-P-C4' energy: -6.213
flat angles P-C4'-P energy: -4.681
tors. eta vs tors. theta energy: -9.006
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -86.875933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.875933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.927732 (E_RNA)
where:
Base-Base interactions energy: -53.596
where: short stacking energy: -18.417
Base-Backbone interact. energy: -0.055
local terms energy: -33.276881
where:
bonds (distance) C4'-P energy: -7.650
bonds (distance) P-C4' energy: -9.127
flat angles C4'-P-C4' energy: -7.094
flat angles P-C4'-P energy: -5.365
tors. eta vs tors. theta energy: -4.041
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -108.132724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.132724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.188860 (E_RNA)
where:
Base-Base interactions energy: -69.453
where: short stacking energy: -30.574
Base-Backbone interact. energy: -0.815
local terms energy: -37.920696
where:
bonds (distance) C4'-P energy: -8.201
bonds (distance) P-C4' energy: -9.578
flat angles C4'-P-C4' energy: -7.815
flat angles P-C4'-P energy: -5.466
tors. eta vs tors. theta energy: -6.860
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 53
Temperature: 0.950000
Total energy: -109.323155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.323155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.323155 (E_RNA)
where:
Base-Base interactions energy: -74.940
where: short stacking energy: -32.656
Base-Backbone interact. energy: -0.673
local terms energy: -33.710243
where:
bonds (distance) C4'-P energy: -6.823
bonds (distance) P-C4' energy: -7.435
flat angles C4'-P-C4' energy: -6.182
flat angles P-C4'-P energy: -5.753
tors. eta vs tors. theta energy: -7.517
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 53
Temperature: 1.000000
Total energy: -107.783223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.783223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.829198 (E_RNA)
where:
Base-Base interactions energy: -71.110
where: short stacking energy: -28.250
Base-Backbone interact. energy: -1.900
local terms energy: -34.818468
where:
bonds (distance) C4'-P energy: -7.526
bonds (distance) P-C4' energy: -7.326
flat angles C4'-P-C4' energy: -7.220
flat angles P-C4'-P energy: -5.751
tors. eta vs tors. theta energy: -6.995
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 53
Temperature: 1.050000
Total energy: -102.237952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.237952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.242876 (E_RNA)
where:
Base-Base interactions energy: -65.553
where: short stacking energy: -24.900
Base-Backbone interact. energy: -0.026
local terms energy: -36.664275
where:
bonds (distance) C4'-P energy: -6.318
bonds (distance) P-C4' energy: -8.826
flat angles C4'-P-C4' energy: -8.761
flat angles P-C4'-P energy: -4.454
tors. eta vs tors. theta energy: -8.305
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 53
Temperature: 1.100000
Total energy: -104.108154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.108154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.108154 (E_RNA)
where:
Base-Base interactions energy: -71.812
where: short stacking energy: -31.800
Base-Backbone interact. energy: -0.110
local terms energy: -32.186169
where:
bonds (distance) C4'-P energy: -4.888
bonds (distance) P-C4' energy: -8.633
flat angles C4'-P-C4' energy: -7.689
flat angles P-C4'-P energy: -3.565
tors. eta vs tors. theta energy: -7.411
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 53
Temperature: 1.150000
Total energy: -96.874024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.874024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.082788 (E_RNA)
where:
Base-Base interactions energy: -66.849
where: short stacking energy: -33.165
Base-Backbone interact. energy: -0.002
local terms energy: -30.232451
where:
bonds (distance) C4'-P energy: -6.710
bonds (distance) P-C4' energy: -8.644
flat angles C4'-P-C4' energy: -5.695
flat angles P-C4'-P energy: -3.484
tors. eta vs tors. theta energy: -5.699
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 53
Temperature: 1.200000
Total energy: -94.950217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.950217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.034832 (E_RNA)
where:
Base-Base interactions energy: -60.820
where: short stacking energy: -27.191
Base-Backbone interact. energy: -0.279
local terms energy: -33.936047
where:
bonds (distance) C4'-P energy: -6.426
bonds (distance) P-C4' energy: -7.628
flat angles C4'-P-C4' energy: -6.984
flat angles P-C4'-P energy: -5.478
tors. eta vs tors. theta energy: -7.420
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 53
Temperature: 1.250000
Total energy: -92.225715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.225715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.351144 (E_RNA)
where:
Base-Base interactions energy: -63.494
where: short stacking energy: -22.335
Base-Backbone interact. energy: -0.098
local terms energy: -28.758606
where:
bonds (distance) C4'-P energy: -7.191
bonds (distance) P-C4' energy: -7.587
flat angles C4'-P-C4' energy: -5.973
flat angles P-C4'-P energy: -3.564
tors. eta vs tors. theta energy: -4.443
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 53
Temperature: 1.300000
Total energy: -87.470338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.470338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.712654 (E_RNA)
where:
Base-Base interactions energy: -61.485
where: short stacking energy: -21.637
Base-Backbone interact. energy: -0.705
local terms energy: -25.522693
where:
bonds (distance) C4'-P energy: -5.030
bonds (distance) P-C4' energy: -4.787
flat angles C4'-P-C4' energy: -7.507
flat angles P-C4'-P energy: -5.411
tors. eta vs tors. theta energy: -2.788
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -83.560954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -83.560954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -83.612077 (E_RNA)
where:
Base-Base interactions energy: -60.342
where: short stacking energy: -22.373
Base-Backbone interact. energy: -0.126
local terms energy: -23.144274
where:
bonds (distance) C4'-P energy: -4.587
bonds (distance) P-C4' energy: -7.883
flat angles C4'-P-C4' energy: -5.430
flat angles P-C4'-P energy: -1.418
tors. eta vs tors. theta energy: -3.826
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -104.106132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.106132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.156285 (E_RNA)
where:
Base-Base interactions energy: -68.851
where: short stacking energy: -29.155
Base-Backbone interact. energy: -0.320
local terms energy: -34.985014
where:
bonds (distance) C4'-P energy: -7.112
bonds (distance) P-C4' energy: -8.168
flat angles C4'-P-C4' energy: -7.609
flat angles P-C4'-P energy: -4.117
tors. eta vs tors. theta energy: -7.979
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 54
Temperature: 0.950000
Total energy: -108.255493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.255493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.264662 (E_RNA)
where:
Base-Base interactions energy: -69.803
where: short stacking energy: -28.216
Base-Backbone interact. energy: -1.649
local terms energy: -36.813165
where:
bonds (distance) C4'-P energy: -8.288
bonds (distance) P-C4' energy: -6.748
flat angles C4'-P-C4' energy: -8.000
flat angles P-C4'-P energy: -4.463
tors. eta vs tors. theta energy: -9.314
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 54
Temperature: 1.000000
Total energy: -102.870838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.870838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.922465 (E_RNA)
where:
Base-Base interactions energy: -66.977
where: short stacking energy: -29.236
Base-Backbone interact. energy: -0.297
local terms energy: -35.648856
where:
bonds (distance) C4'-P energy: -7.560
bonds (distance) P-C4' energy: -9.811
flat angles C4'-P-C4' energy: -7.613
flat angles P-C4'-P energy: -4.885
tors. eta vs tors. theta energy: -5.781
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 54
Temperature: 1.050000
Total energy: -99.904562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.904562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.904562 (E_RNA)
where:
Base-Base interactions energy: -67.935
where: short stacking energy: -25.971
Base-Backbone interact. energy: -1.061
local terms energy: -30.908707
where:
bonds (distance) C4'-P energy: -6.175
bonds (distance) P-C4' energy: -7.717
flat angles C4'-P-C4' energy: -7.549
flat angles P-C4'-P energy: -2.937
tors. eta vs tors. theta energy: -6.531
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 54
Temperature: 1.100000
Total energy: -102.327194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.327194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.368352 (E_RNA)
where:
Base-Base interactions energy: -66.656
where: short stacking energy: -26.426
Base-Backbone interact. energy: -0.001
local terms energy: -35.712197
where:
bonds (distance) C4'-P energy: -5.899
bonds (distance) P-C4' energy: -8.848
flat angles C4'-P-C4' energy: -7.683
flat angles P-C4'-P energy: -5.075
tors. eta vs tors. theta energy: -8.208
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 54
Temperature: 1.150000
Total energy: -96.003099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.003099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.119542 (E_RNA)
where:
Base-Base interactions energy: -62.468
where: short stacking energy: -24.607
Base-Backbone interact. energy: -0.340
local terms energy: -33.311785
where:
bonds (distance) C4'-P energy: -6.061
bonds (distance) P-C4' energy: -9.342
flat angles C4'-P-C4' energy: -7.323
flat angles P-C4'-P energy: -3.531
tors. eta vs tors. theta energy: -7.055
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 54
Temperature: 1.200000
Total energy: -96.591286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.591286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.650570 (E_RNA)
where:
Base-Base interactions energy: -64.161
where: short stacking energy: -28.187
Base-Backbone interact. energy: -0.062
local terms energy: -32.427868
where:
bonds (distance) C4'-P energy: -7.782
bonds (distance) P-C4' energy: -9.352
flat angles C4'-P-C4' energy: -3.767
flat angles P-C4'-P energy: -2.765
tors. eta vs tors. theta energy: -8.762
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 54
Temperature: 1.250000
Total energy: -90.468327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.468327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.468327 (E_RNA)
where:
Base-Base interactions energy: -63.054
where: short stacking energy: -26.586
Base-Backbone interact. energy: -0.562
local terms energy: -26.851631
where:
bonds (distance) C4'-P energy: -4.343
bonds (distance) P-C4' energy: -8.658
flat angles C4'-P-C4' energy: -1.119
flat angles P-C4'-P energy: -3.736
tors. eta vs tors. theta energy: -8.995
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 54
Temperature: 1.300000
Total energy: -92.514444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.514444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.794132 (E_RNA)
where:
Base-Base interactions energy: -64.151
where: short stacking energy: -28.505
Base-Backbone interact. energy: -0.537
local terms energy: -28.106753
where:
bonds (distance) C4'-P energy: -5.898
bonds (distance) P-C4' energy: -4.223
flat angles C4'-P-C4' energy: -3.356
flat angles P-C4'-P energy: -5.277
tors. eta vs tors. theta energy: -9.353
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -90.940475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.940475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.943824 (E_RNA)
where:
Base-Base interactions energy: -58.757
where: short stacking energy: -25.489
Base-Backbone interact. energy: -0.048
local terms energy: -32.138672
where:
bonds (distance) C4'-P energy: -8.913
bonds (distance) P-C4' energy: -5.772
flat angles C4'-P-C4' energy: -6.470
flat angles P-C4'-P energy: -4.345
tors. eta vs tors. theta energy: -6.639
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -111.845087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.845087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.845087 (E_RNA)
where:
Base-Base interactions energy: -73.785
where: short stacking energy: -30.226
Base-Backbone interact. energy: -1.029
local terms energy: -37.031877
where:
bonds (distance) C4'-P energy: -7.274
bonds (distance) P-C4' energy: -8.858
flat angles C4'-P-C4' energy: -7.969
flat angles P-C4'-P energy: -6.032
tors. eta vs tors. theta energy: -6.898
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 55
Temperature: 0.950000
Total energy: -106.487712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.487712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.825184 (E_RNA)
where:
Base-Base interactions energy: -70.395
where: short stacking energy: -30.674
Base-Backbone interact. energy: -1.810
local terms energy: -34.620246
where:
bonds (distance) C4'-P energy: -7.038
bonds (distance) P-C4' energy: -7.122
flat angles C4'-P-C4' energy: -8.072
flat angles P-C4'-P energy: -5.071
tors. eta vs tors. theta energy: -7.317
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 55
Temperature: 1.000000
Total energy: -105.367577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.367577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.389912 (E_RNA)
where:
Base-Base interactions energy: -71.644
where: short stacking energy: -30.461
Base-Backbone interact. energy: -0.426
local terms energy: -33.319807
where:
bonds (distance) C4'-P energy: -5.308
bonds (distance) P-C4' energy: -8.894
flat angles C4'-P-C4' energy: -6.698
flat angles P-C4'-P energy: -5.905
tors. eta vs tors. theta energy: -6.515
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 55
Temperature: 1.050000
Total energy: -108.831446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.831446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.869460 (E_RNA)
where:
Base-Base interactions energy: -71.623
where: short stacking energy: -29.080
Base-Backbone interact. energy: -0.479
local terms energy: -36.767331
where:
bonds (distance) C4'-P energy: -8.110
bonds (distance) P-C4' energy: -8.281
flat angles C4'-P-C4' energy: -7.086
flat angles P-C4'-P energy: -5.096
tors. eta vs tors. theta energy: -8.194
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 55
Temperature: 1.100000
Total energy: -102.277204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.277204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.366511 (E_RNA)
where:
Base-Base interactions energy: -67.086
where: short stacking energy: -28.324
Base-Backbone interact. energy: -1.124
local terms energy: -34.157182
where:
bonds (distance) C4'-P energy: -5.427
bonds (distance) P-C4' energy: -7.727
flat angles C4'-P-C4' energy: -6.891
flat angles P-C4'-P energy: -6.604
tors. eta vs tors. theta energy: -7.508
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 55
Temperature: 1.150000
Total energy: -100.140512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.140512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.140512 (E_RNA)
where:
Base-Base interactions energy: -64.153
where: short stacking energy: -25.498
Base-Backbone interact. energy: -0.751
local terms energy: -35.236359
where:
bonds (distance) C4'-P energy: -7.079
bonds (distance) P-C4' energy: -8.662
flat angles C4'-P-C4' energy: -6.234
flat angles P-C4'-P energy: -6.094
tors. eta vs tors. theta energy: -7.168
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 55
Temperature: 1.200000
Total energy: -102.589839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.589839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.670339 (E_RNA)
where:
Base-Base interactions energy: -66.401
where: short stacking energy: -26.900
Base-Backbone interact. energy: -2.091
local terms energy: -34.177760
where:
bonds (distance) C4'-P energy: -6.992
bonds (distance) P-C4' energy: -8.662
flat angles C4'-P-C4' energy: -6.613
flat angles P-C4'-P energy: -5.387
tors. eta vs tors. theta energy: -6.524
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 55
Temperature: 1.250000
Total energy: -97.457184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.457184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.481366 (E_RNA)
where:
Base-Base interactions energy: -67.823
where: short stacking energy: -26.308
Base-Backbone interact. energy: -0.073
local terms energy: -29.585295
where:
bonds (distance) C4'-P energy: -4.379
bonds (distance) P-C4' energy: -7.724
flat angles C4'-P-C4' energy: -7.494
flat angles P-C4'-P energy: -1.592
tors. eta vs tors. theta energy: -8.397
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 55
Temperature: 1.300000
Total energy: -100.352256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.352256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.355497 (E_RNA)
where:
Base-Base interactions energy: -64.079
where: short stacking energy: -29.181
Base-Backbone interact. energy: -0.823
local terms energy: -35.453572
where:
bonds (distance) C4'-P energy: -8.031
bonds (distance) P-C4' energy: -7.202
flat angles C4'-P-C4' energy: -7.726
flat angles P-C4'-P energy: -5.450
tors. eta vs tors. theta energy: -7.044
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -90.224269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.224269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.317690 (E_RNA)
where:
Base-Base interactions energy: -56.079
where: short stacking energy: -21.289
Base-Backbone interact. energy: -0.008
local terms energy: -34.230306
where:
bonds (distance) C4'-P energy: -7.554
bonds (distance) P-C4' energy: -7.100
flat angles C4'-P-C4' energy: -8.929
flat angles P-C4'-P energy: -3.820
tors. eta vs tors. theta energy: -6.827
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -107.622824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.622824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.669868 (E_RNA)
where:
Base-Base interactions energy: -72.948
where: short stacking energy: -31.389
Base-Backbone interact. energy: -1.998
local terms energy: -32.723564
where:
bonds (distance) C4'-P energy: -6.016
bonds (distance) P-C4' energy: -7.858
flat angles C4'-P-C4' energy: -7.140
flat angles P-C4'-P energy: -4.572
tors. eta vs tors. theta energy: -7.139
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 56
Temperature: 0.950000
Total energy: -106.929640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.929640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.929640 (E_RNA)
where:
Base-Base interactions energy: -73.294
where: short stacking energy: -32.288
Base-Backbone interact. energy: -0.000
local terms energy: -33.635348
where:
bonds (distance) C4'-P energy: -5.688
bonds (distance) P-C4' energy: -9.327
flat angles C4'-P-C4' energy: -6.294
flat angles P-C4'-P energy: -3.524
tors. eta vs tors. theta energy: -8.803
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 56
Temperature: 1.000000
Total energy: -104.287968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.287968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.333444 (E_RNA)
where:
Base-Base interactions energy: -69.113
where: short stacking energy: -25.257
Base-Backbone interact. energy: -0.836
local terms energy: -34.384700
where:
bonds (distance) C4'-P energy: -7.998
bonds (distance) P-C4' energy: -7.820
flat angles C4'-P-C4' energy: -8.061
flat angles P-C4'-P energy: -2.740
tors. eta vs tors. theta energy: -7.766
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 56
Temperature: 1.050000
Total energy: -101.845052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.845052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.974940 (E_RNA)
where:
Base-Base interactions energy: -66.460
where: short stacking energy: -27.897
Base-Backbone interact. energy: -1.551
local terms energy: -33.963611
where:
bonds (distance) C4'-P energy: -7.083
bonds (distance) P-C4' energy: -8.407
flat angles C4'-P-C4' energy: -5.746
flat angles P-C4'-P energy: -4.701
tors. eta vs tors. theta energy: -8.026
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 56
Temperature: 1.100000
Total energy: -104.091606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.091606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.104260 (E_RNA)
where:
Base-Base interactions energy: -70.293
where: short stacking energy: -28.777
Base-Backbone interact. energy: -0.762
local terms energy: -33.048927
where:
bonds (distance) C4'-P energy: -7.472
bonds (distance) P-C4' energy: -8.186
flat angles C4'-P-C4' energy: -4.143
flat angles P-C4'-P energy: -4.597
tors. eta vs tors. theta energy: -8.651
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 56
Temperature: 1.150000
Total energy: -100.208185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.208185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.240693 (E_RNA)
where:
Base-Base interactions energy: -66.869
where: short stacking energy: -27.803
Base-Backbone interact. energy: -0.325
local terms energy: -33.047248
where:
bonds (distance) C4'-P energy: -7.369
bonds (distance) P-C4' energy: -8.171
flat angles C4'-P-C4' energy: -7.105
flat angles P-C4'-P energy: -4.241
tors. eta vs tors. theta energy: -6.161
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 56
Temperature: 1.200000
Total energy: -98.911519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.911519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.957102 (E_RNA)
where:
Base-Base interactions energy: -60.208
where: short stacking energy: -20.183
Base-Backbone interact. energy: -0.566
local terms energy: -38.183041
where:
bonds (distance) C4'-P energy: -8.821
bonds (distance) P-C4' energy: -7.147
flat angles C4'-P-C4' energy: -8.644
flat angles P-C4'-P energy: -6.022
tors. eta vs tors. theta energy: -7.549
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 56
Temperature: 1.250000
Total energy: -94.586022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.586022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.604136 (E_RNA)
where:
Base-Base interactions energy: -64.032
where: short stacking energy: -25.491
Base-Backbone interact. energy: -0.007
local terms energy: -30.565566
where:
bonds (distance) C4'-P energy: -7.154
bonds (distance) P-C4' energy: -7.459
flat angles C4'-P-C4' energy: -7.308
flat angles P-C4'-P energy: -2.680
tors. eta vs tors. theta energy: -5.964
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 56
Temperature: 1.300000
Total energy: -97.232597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.232597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.251116 (E_RNA)
where:
Base-Base interactions energy: -64.565
where: short stacking energy: -24.925
Base-Backbone interact. energy: -0.501
local terms energy: -32.185125
where:
bonds (distance) C4'-P energy: -4.259
bonds (distance) P-C4' energy: -7.526
flat angles C4'-P-C4' energy: -9.108
flat angles P-C4'-P energy: -4.579
tors. eta vs tors. theta energy: -6.713
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -94.842866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.842866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.842866 (E_RNA)
where:
Base-Base interactions energy: -64.814
where: short stacking energy: -23.297
Base-Backbone interact. energy: -0.780
local terms energy: -29.249051
where:
bonds (distance) C4'-P energy: -6.445
bonds (distance) P-C4' energy: -7.759
flat angles C4'-P-C4' energy: -7.932
flat angles P-C4'-P energy: -2.992
tors. eta vs tors. theta energy: -4.121
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -108.635530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.635530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.641027 (E_RNA)
where:
Base-Base interactions energy: -71.083
where: short stacking energy: -28.327
Base-Backbone interact. energy: -1.239
local terms energy: -36.318855
where:
bonds (distance) C4'-P energy: -7.113
bonds (distance) P-C4' energy: -8.256
flat angles C4'-P-C4' energy: -8.315
flat angles P-C4'-P energy: -4.147
tors. eta vs tors. theta energy: -8.488
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 57
Temperature: 0.950000
Total energy: -109.973637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.973637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.006557 (E_RNA)
where:
Base-Base interactions energy: -69.076
where: short stacking energy: -27.988
Base-Backbone interact. energy: -0.520
local terms energy: -40.410557
where:
bonds (distance) C4'-P energy: -8.619
bonds (distance) P-C4' energy: -9.818
flat angles C4'-P-C4' energy: -9.233
flat angles P-C4'-P energy: -4.982
tors. eta vs tors. theta energy: -7.760
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 57
Temperature: 1.000000
Total energy: -101.342873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.342873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.342873 (E_RNA)
where:
Base-Base interactions energy: -67.151
where: short stacking energy: -30.781
Base-Backbone interact. energy: -0.048
local terms energy: -34.143742
where:
bonds (distance) C4'-P energy: -7.133
bonds (distance) P-C4' energy: -9.116
flat angles C4'-P-C4' energy: -8.057
flat angles P-C4'-P energy: -3.697
tors. eta vs tors. theta energy: -6.141
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 57
Temperature: 1.050000
Total energy: -109.729265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.729265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.800429 (E_RNA)
where:
Base-Base interactions energy: -71.756
where: short stacking energy: -29.271
Base-Backbone interact. energy: -0.003
local terms energy: -38.040795
where:
bonds (distance) C4'-P energy: -6.404
bonds (distance) P-C4' energy: -8.397
flat angles C4'-P-C4' energy: -8.005
flat angles P-C4'-P energy: -6.669
tors. eta vs tors. theta energy: -8.566
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 57
Temperature: 1.100000
Total energy: -102.555213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.555213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.575262 (E_RNA)
where:
Base-Base interactions energy: -67.085
where: short stacking energy: -27.690
Base-Backbone interact. energy: -0.705
local terms energy: -34.784386
where:
bonds (distance) C4'-P energy: -8.511
bonds (distance) P-C4' energy: -7.337
flat angles C4'-P-C4' energy: -4.691
flat angles P-C4'-P energy: -6.041
tors. eta vs tors. theta energy: -8.205
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 57
Temperature: 1.150000
Total energy: -98.935249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.935249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.014600 (E_RNA)
where:
Base-Base interactions energy: -63.454
where: short stacking energy: -22.731
Base-Backbone interact. energy: -1.258
local terms energy: -34.302190
where:
bonds (distance) C4'-P energy: -7.198
bonds (distance) P-C4' energy: -7.155
flat angles C4'-P-C4' energy: -8.817
flat angles P-C4'-P energy: -5.626
tors. eta vs tors. theta energy: -5.507
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -98.527540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.527540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.527540 (E_RNA)
where:
Base-Base interactions energy: -69.081
where: short stacking energy: -31.362
Base-Backbone interact. energy: 0.111
local terms energy: -29.557346
where:
bonds (distance) C4'-P energy: -6.822
bonds (distance) P-C4' energy: -3.907
flat angles C4'-P-C4' energy: -5.440
flat angles P-C4'-P energy: -4.107
tors. eta vs tors. theta energy: -9.280
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 57
Temperature: 1.250000
Total energy: -97.775928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.775928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.775928 (E_RNA)
where:
Base-Base interactions energy: -61.995
where: short stacking energy: -21.195
Base-Backbone interact. energy: -1.557
local terms energy: -34.224046
where:
bonds (distance) C4'-P energy: -5.974
bonds (distance) P-C4' energy: -6.959
flat angles C4'-P-C4' energy: -7.204
flat angles P-C4'-P energy: -6.866
tors. eta vs tors. theta energy: -7.221
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 57
Temperature: 1.300000
Total energy: -95.751480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.751480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.751480 (E_RNA)
where:
Base-Base interactions energy: -60.650
where: short stacking energy: -20.836
Base-Backbone interact. energy: -0.697
local terms energy: -34.404582
where:
bonds (distance) C4'-P energy: -8.813
bonds (distance) P-C4' energy: -5.383
flat angles C4'-P-C4' energy: -8.752
flat angles P-C4'-P energy: -6.011
tors. eta vs tors. theta energy: -5.446
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -95.535985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.535985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.628970 (E_RNA)
where:
Base-Base interactions energy: -64.658
where: short stacking energy: -23.847
Base-Backbone interact. energy: -0.442
local terms energy: -30.529428
where:
bonds (distance) C4'-P energy: -4.980
bonds (distance) P-C4' energy: -6.637
flat angles C4'-P-C4' energy: -6.921
flat angles P-C4'-P energy: -4.196
tors. eta vs tors. theta energy: -7.796
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -108.195937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.195937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.201401 (E_RNA)
where:
Base-Base interactions energy: -72.879
where: short stacking energy: -30.732
Base-Backbone interact. energy: -0.131
local terms energy: -35.191425
where:
bonds (distance) C4'-P energy: -3.826
bonds (distance) P-C4' energy: -8.812
flat angles C4'-P-C4' energy: -7.429
flat angles P-C4'-P energy: -6.360
tors. eta vs tors. theta energy: -8.765
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 58
Temperature: 0.950000
Total energy: -105.723143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.723143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.723143 (E_RNA)
where:
Base-Base interactions energy: -68.058
where: short stacking energy: -25.976
Base-Backbone interact. energy: -0.414
local terms energy: -37.250674
where:
bonds (distance) C4'-P energy: -8.673
bonds (distance) P-C4' energy: -8.026
flat angles C4'-P-C4' energy: -5.817
flat angles P-C4'-P energy: -5.965
tors. eta vs tors. theta energy: -8.769
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 58
Temperature: 1.000000
Total energy: -103.548096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.548096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.558086 (E_RNA)
where:
Base-Base interactions energy: -70.689
where: short stacking energy: -28.973
Base-Backbone interact. energy: -0.001
local terms energy: -32.868319
where:
bonds (distance) C4'-P energy: -6.761
bonds (distance) P-C4' energy: -5.784
flat angles C4'-P-C4' energy: -7.437
flat angles P-C4'-P energy: -6.789
tors. eta vs tors. theta energy: -6.098
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 58
Temperature: 1.050000
Total energy: -108.225539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.225539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.246486 (E_RNA)
where:
Base-Base interactions energy: -72.566
where: short stacking energy: -32.233
Base-Backbone interact. energy: -0.369
local terms energy: -35.311272
where:
bonds (distance) C4'-P energy: -8.611
bonds (distance) P-C4' energy: -7.180
flat angles C4'-P-C4' energy: -7.321
flat angles P-C4'-P energy: -5.541
tors. eta vs tors. theta energy: -6.658
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 58
Temperature: 1.100000
Total energy: -100.635551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.635551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.636620 (E_RNA)
where:
Base-Base interactions energy: -65.658
where: short stacking energy: -28.362
Base-Backbone interact. energy: -0.165
local terms energy: -34.813139
where:
bonds (distance) C4'-P energy: -6.719
bonds (distance) P-C4' energy: -8.119
flat angles C4'-P-C4' energy: -7.900
flat angles P-C4'-P energy: -5.254
tors. eta vs tors. theta energy: -6.821
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 58
Temperature: 1.150000
Total energy: -94.986222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.986222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.986222 (E_RNA)
where:
Base-Base interactions energy: -62.968
where: short stacking energy: -22.709
Base-Backbone interact. energy: -1.860
local terms energy: -30.157847
where:
bonds (distance) C4'-P energy: -7.232
bonds (distance) P-C4' energy: -6.361
flat angles C4'-P-C4' energy: -8.657
flat angles P-C4'-P energy: -2.740
tors. eta vs tors. theta energy: -5.167
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 58
Temperature: 1.200000
Total energy: -95.847748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.847748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.847748 (E_RNA)
where:
Base-Base interactions energy: -65.828
where: short stacking energy: -28.479
Base-Backbone interact. energy: -0.174
local terms energy: -29.845063
where:
bonds (distance) C4'-P energy: -4.864
bonds (distance) P-C4' energy: -8.183
flat angles C4'-P-C4' energy: -7.561
flat angles P-C4'-P energy: -5.690
tors. eta vs tors. theta energy: -3.547
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 58
Temperature: 1.250000
Total energy: -94.906787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.906787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.906787 (E_RNA)
where:
Base-Base interactions energy: -63.928
where: short stacking energy: -20.421
Base-Backbone interact. energy: -0.110
local terms energy: -30.868729
where:
bonds (distance) C4'-P energy: -5.104
bonds (distance) P-C4' energy: -9.342
flat angles C4'-P-C4' energy: -6.526
flat angles P-C4'-P energy: -5.045
tors. eta vs tors. theta energy: -4.852
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 58
Temperature: 1.300000
Total energy: -92.875689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.875689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.955492 (E_RNA)
where:
Base-Base interactions energy: -64.555
where: short stacking energy: -27.670
Base-Backbone interact. energy: -0.057
local terms energy: -28.343310
where:
bonds (distance) C4'-P energy: -6.955
bonds (distance) P-C4' energy: -8.087
flat angles C4'-P-C4' energy: -6.450
flat angles P-C4'-P energy: -0.577
tors. eta vs tors. theta energy: -6.275
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -86.433542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.433542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.526229 (E_RNA)
where:
Base-Base interactions energy: -61.139
where: short stacking energy: -21.471
Base-Backbone interact. energy: -0.001
local terms energy: -25.387018
where:
bonds (distance) C4'-P energy: -4.459
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -6.841
flat angles P-C4'-P energy: -0.138
tors. eta vs tors. theta energy: -4.862
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -112.556132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.556132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.574088 (E_RNA)
where:
Base-Base interactions energy: -75.617
where: short stacking energy: -31.536
Base-Backbone interact. energy: -0.846
local terms energy: -36.111435
where:
bonds (distance) C4'-P energy: -8.619
bonds (distance) P-C4' energy: -7.678
flat angles C4'-P-C4' energy: -7.522
flat angles P-C4'-P energy: -4.059
tors. eta vs tors. theta energy: -8.234
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 59
Temperature: 0.950000
Total energy: -107.439367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.439367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.439367 (E_RNA)
where:
Base-Base interactions energy: -72.541
where: short stacking energy: -27.268
Base-Backbone interact. energy: -0.132
local terms energy: -34.766952
where:
bonds (distance) C4'-P energy: -8.619
bonds (distance) P-C4' energy: -6.625
flat angles C4'-P-C4' energy: -8.242
flat angles P-C4'-P energy: -3.446
tors. eta vs tors. theta energy: -7.836
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 59
Temperature: 1.000000
Total energy: -104.515407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.515407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.558646 (E_RNA)
where:
Base-Base interactions energy: -69.971
where: short stacking energy: -29.546
Base-Backbone interact. energy: -0.002
local terms energy: -34.586469
where:
bonds (distance) C4'-P energy: -5.792
bonds (distance) P-C4' energy: -7.935
flat angles C4'-P-C4' energy: -7.460
flat angles P-C4'-P energy: -5.615
tors. eta vs tors. theta energy: -7.784
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 59
Temperature: 1.050000
Total energy: -105.801051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.801051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.806352 (E_RNA)
where:
Base-Base interactions energy: -69.847
where: short stacking energy: -30.771
Base-Backbone interact. energy: -0.006
local terms energy: -35.952887
where:
bonds (distance) C4'-P energy: -7.766
bonds (distance) P-C4' energy: -9.056
flat angles C4'-P-C4' energy: -6.469
flat angles P-C4'-P energy: -4.644
tors. eta vs tors. theta energy: -8.018
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 59
Temperature: 1.100000
Total energy: -101.711340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.711340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.742518 (E_RNA)
where:
Base-Base interactions energy: -65.035
where: short stacking energy: -24.799
Base-Backbone interact. energy: -1.075
local terms energy: -35.632586
where:
bonds (distance) C4'-P energy: -8.520
bonds (distance) P-C4' energy: -8.171
flat angles C4'-P-C4' energy: -6.304
flat angles P-C4'-P energy: -4.797
tors. eta vs tors. theta energy: -7.842
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 59
Temperature: 1.150000
Total energy: -97.448318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.448318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.530978 (E_RNA)
where:
Base-Base interactions energy: -66.512
where: short stacking energy: -33.178
Base-Backbone interact. energy: -0.010
local terms energy: -31.008910
where:
bonds (distance) C4'-P energy: -5.680
bonds (distance) P-C4' energy: -5.898
flat angles C4'-P-C4' energy: -7.220
flat angles P-C4'-P energy: -5.608
tors. eta vs tors. theta energy: -6.602
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 59
Temperature: 1.200000
Total energy: -94.810260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.810260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.964336 (E_RNA)
where:
Base-Base interactions energy: -64.531
where: short stacking energy: -28.321
Base-Backbone interact. energy: -0.005
local terms energy: -30.429002
where:
bonds (distance) C4'-P energy: -5.866
bonds (distance) P-C4' energy: -5.122
flat angles C4'-P-C4' energy: -7.652
flat angles P-C4'-P energy: -4.628
tors. eta vs tors. theta energy: -7.162
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 59
Temperature: 1.250000
Total energy: -96.803529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.803529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.971433 (E_RNA)
where:
Base-Base interactions energy: -62.572
where: short stacking energy: -25.079
Base-Backbone interact. energy: -0.114
local terms energy: -34.284551
where:
bonds (distance) C4'-P energy: -7.986
bonds (distance) P-C4' energy: -5.214
flat angles C4'-P-C4' energy: -7.377
flat angles P-C4'-P energy: -6.021
tors. eta vs tors. theta energy: -7.686
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 59
Temperature: 1.300000
Total energy: -94.440916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.440916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.654992 (E_RNA)
where:
Base-Base interactions energy: -63.089
where: short stacking energy: -22.965
Base-Backbone interact. energy: -0.377
local terms energy: -31.188420
where:
bonds (distance) C4'-P energy: -2.765
bonds (distance) P-C4' energy: -8.146
flat angles C4'-P-C4' energy: -7.876
flat angles P-C4'-P energy: -6.173
tors. eta vs tors. theta energy: -6.228
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -61.612976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -61.612976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -64.263672 (E_RNA)
where:
Base-Base interactions energy: -36.220
where: short stacking energy: -12.471
Base-Backbone interact. energy: -0.001
local terms energy: -28.043206
where:
bonds (distance) C4'-P energy: -7.757
bonds (distance) P-C4' energy: -9.585
flat angles C4'-P-C4' energy: -6.479
flat angles P-C4'-P energy: -0.240
tors. eta vs tors. theta energy: -3.982
Dist. restrs. and SS energy: 2.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -108.172319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.172319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.172319 (E_RNA)
where:
Base-Base interactions energy: -70.335
where: short stacking energy: -26.402
Base-Backbone interact. energy: -2.282
local terms energy: -35.555320
where:
bonds (distance) C4'-P energy: -7.108
bonds (distance) P-C4' energy: -8.211
flat angles C4'-P-C4' energy: -9.080
flat angles P-C4'-P energy: -4.131
tors. eta vs tors. theta energy: -7.025
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 60
Temperature: 0.950000
Total energy: -103.891329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.891329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.929343 (E_RNA)
where:
Base-Base interactions energy: -68.444
where: short stacking energy: -30.174
Base-Backbone interact. energy: -1.180
local terms energy: -34.305995
where:
bonds (distance) C4'-P energy: -7.782
bonds (distance) P-C4' energy: -6.907
flat angles C4'-P-C4' energy: -6.025
flat angles P-C4'-P energy: -6.186
tors. eta vs tors. theta energy: -7.405
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 60
Temperature: 1.000000
Total energy: -106.476342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.476342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.476342 (E_RNA)
where:
Base-Base interactions energy: -75.271
where: short stacking energy: -30.293
Base-Backbone interact. energy: -0.789
local terms energy: -30.416046
where:
bonds (distance) C4'-P energy: -6.387
bonds (distance) P-C4' energy: -7.383
flat angles C4'-P-C4' energy: -4.721
flat angles P-C4'-P energy: -5.521
tors. eta vs tors. theta energy: -6.403
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 60
Temperature: 1.050000
Total energy: -101.386591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.386591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.388619 (E_RNA)
where:
Base-Base interactions energy: -67.980
where: short stacking energy: -28.861
Base-Backbone interact. energy: -0.050
local terms energy: -33.358866
where:
bonds (distance) C4'-P energy: -7.105
bonds (distance) P-C4' energy: -9.292
flat angles C4'-P-C4' energy: -6.574
flat angles P-C4'-P energy: -5.647
tors. eta vs tors. theta energy: -4.741
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 60
Temperature: 1.100000
Total energy: -100.186433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.186433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.186433 (E_RNA)
where:
Base-Base interactions energy: -67.893
where: short stacking energy: -25.684
Base-Backbone interact. energy: -0.030
local terms energy: -32.263601
where:
bonds (distance) C4'-P energy: -7.490
bonds (distance) P-C4' energy: -9.345
flat angles C4'-P-C4' energy: -4.296
flat angles P-C4'-P energy: -4.653
tors. eta vs tors. theta energy: -6.480
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 60
Temperature: 1.150000
Total energy: -101.369966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.369966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.369966 (E_RNA)
where:
Base-Base interactions energy: -67.459
where: short stacking energy: -28.490
Base-Backbone interact. energy: -0.918
local terms energy: -32.992752
where:
bonds (distance) C4'-P energy: -6.193
bonds (distance) P-C4' energy: -6.444
flat angles C4'-P-C4' energy: -8.217
flat angles P-C4'-P energy: -4.548
tors. eta vs tors. theta energy: -7.590
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 60
Temperature: 1.200000
Total energy: -100.716627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.716627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.716627 (E_RNA)
where:
Base-Base interactions energy: -65.308
where: short stacking energy: -25.604
Base-Backbone interact. energy: -0.001
local terms energy: -35.407859
where:
bonds (distance) C4'-P energy: -8.821
bonds (distance) P-C4' energy: -9.116
flat angles C4'-P-C4' energy: -6.776
flat angles P-C4'-P energy: -4.480
tors. eta vs tors. theta energy: -6.215
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 60
Temperature: 1.250000
Total energy: -96.385211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.385211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.385211 (E_RNA)
where:
Base-Base interactions energy: -63.354
where: short stacking energy: -24.759
Base-Backbone interact. energy: -0.096
local terms energy: -32.934571
where:
bonds (distance) C4'-P energy: -5.964
bonds (distance) P-C4' energy: -7.753
flat angles C4'-P-C4' energy: -7.735
flat angles P-C4'-P energy: -3.599
tors. eta vs tors. theta energy: -7.883
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 60
Temperature: 1.300000
Total energy: -95.955621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.955621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.068826 (E_RNA)
where:
Base-Base interactions energy: -63.750
where: short stacking energy: -25.290
Base-Backbone interact. energy: -2.046
local terms energy: -30.273087
where:
bonds (distance) C4'-P energy: -5.874
bonds (distance) P-C4' energy: -3.908
flat angles C4'-P-C4' energy: -8.379
flat angles P-C4'-P energy: -4.830
tors. eta vs tors. theta energy: -7.282
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -65.002815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -65.002815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -65.644365 (E_RNA)
where:
Base-Base interactions energy: -36.978
where: short stacking energy: -14.119
Base-Backbone interact. energy: -0.001
local terms energy: -28.665789
where:
bonds (distance) C4'-P energy: -8.503
bonds (distance) P-C4' energy: -6.706
flat angles C4'-P-C4' energy: -6.759
flat angles P-C4'-P energy: -4.387
tors. eta vs tors. theta energy: -2.311
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -106.169979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.169979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.173962 (E_RNA)
where:
Base-Base interactions energy: -69.975
where: short stacking energy: -29.071
Base-Backbone interact. energy: -0.104
local terms energy: -36.095135
where:
bonds (distance) C4'-P energy: -8.520
bonds (distance) P-C4' energy: -7.364
flat angles C4'-P-C4' energy: -6.501
flat angles P-C4'-P energy: -5.648
tors. eta vs tors. theta energy: -8.063
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 61
Temperature: 0.950000
Total energy: -105.644846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.644846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.666657 (E_RNA)
where:
Base-Base interactions energy: -71.113
where: short stacking energy: -29.330
Base-Backbone interact. energy: -1.095
local terms energy: -33.458879
where:
bonds (distance) C4'-P energy: -7.518
bonds (distance) P-C4' energy: -6.551
flat angles C4'-P-C4' energy: -6.544
flat angles P-C4'-P energy: -5.587
tors. eta vs tors. theta energy: -7.259
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 61
Temperature: 1.000000
Total energy: -106.870358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.870358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.893565 (E_RNA)
where:
Base-Base interactions energy: -70.568
where: short stacking energy: -30.548
Base-Backbone interact. energy: -0.480
local terms energy: -35.845317
where:
bonds (distance) C4'-P energy: -7.882
bonds (distance) P-C4' energy: -8.118
flat angles C4'-P-C4' energy: -7.727
flat angles P-C4'-P energy: -6.646
tors. eta vs tors. theta energy: -5.473
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 61
Temperature: 1.050000
Total energy: -103.781849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.781849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.828184 (E_RNA)
where:
Base-Base interactions energy: -69.245
where: short stacking energy: -27.099
Base-Backbone interact. energy: -1.240
local terms energy: -33.343297
where:
bonds (distance) C4'-P energy: -8.619
bonds (distance) P-C4' energy: -7.054
flat angles C4'-P-C4' energy: -4.591
flat angles P-C4'-P energy: -6.889
tors. eta vs tors. theta energy: -6.190
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 61
Temperature: 1.100000
Total energy: -98.615630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.615630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.615630 (E_RNA)
where:
Base-Base interactions energy: -68.701
where: short stacking energy: -29.542
Base-Backbone interact. energy: -0.015
local terms energy: -29.899559
where:
bonds (distance) C4'-P energy: -6.963
bonds (distance) P-C4' energy: -6.907
flat angles C4'-P-C4' energy: -7.620
flat angles P-C4'-P energy: -4.723
tors. eta vs tors. theta energy: -3.686
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 61
Temperature: 1.150000
Total energy: -102.330148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.330148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.371540 (E_RNA)
where:
Base-Base interactions energy: -62.282
where: short stacking energy: -26.572
Base-Backbone interact. energy: -0.598
local terms energy: -39.491072
where:
bonds (distance) C4'-P energy: -7.766
bonds (distance) P-C4' energy: -9.066
flat angles C4'-P-C4' energy: -5.892
flat angles P-C4'-P energy: -6.811
tors. eta vs tors. theta energy: -9.957
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 61
Temperature: 1.200000
Total energy: -101.075189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.075189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.143207 (E_RNA)
where:
Base-Base interactions energy: -68.186
where: short stacking energy: -29.783
Base-Backbone interact. energy: -0.454
local terms energy: -32.503999
where:
bonds (distance) C4'-P energy: -5.196
bonds (distance) P-C4' energy: -6.861
flat angles C4'-P-C4' energy: -6.593
flat angles P-C4'-P energy: -6.653
tors. eta vs tors. theta energy: -7.202
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 61
Temperature: 1.250000
Total energy: -97.378541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.378541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.434491 (E_RNA)
where:
Base-Base interactions energy: -60.649
where: short stacking energy: -25.725
Base-Backbone interact. energy: -0.586
local terms energy: -36.198577
where:
bonds (distance) C4'-P energy: -7.307
bonds (distance) P-C4' energy: -7.432
flat angles C4'-P-C4' energy: -7.008
flat angles P-C4'-P energy: -6.219
tors. eta vs tors. theta energy: -8.233
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 61
Temperature: 1.300000
Total energy: -90.472167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.472167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.562363 (E_RNA)
where:
Base-Base interactions energy: -58.815
where: short stacking energy: -20.807
Base-Backbone interact. energy: -0.471
local terms energy: -31.276196
where:
bonds (distance) C4'-P energy: -7.046
bonds (distance) P-C4' energy: -6.615
flat angles C4'-P-C4' energy: -8.487
flat angles P-C4'-P energy: -4.381
tors. eta vs tors. theta energy: -4.748
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -92.758377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.758377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.758377 (E_RNA)
where:
Base-Base interactions energy: -65.573
where: short stacking energy: -22.920
Base-Backbone interact. energy: 0.034
local terms energy: -27.219059
where:
bonds (distance) C4'-P energy: -3.585
bonds (distance) P-C4' energy: -5.454
flat angles C4'-P-C4' energy: -7.259
flat angles P-C4'-P energy: -6.311
tors. eta vs tors. theta energy: -4.610
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -106.320926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.320926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.355749 (E_RNA)
where:
Base-Base interactions energy: -68.068
where: short stacking energy: -25.354
Base-Backbone interact. energy: -0.486
local terms energy: -37.801405
where:
bonds (distance) C4'-P energy: -8.415
bonds (distance) P-C4' energy: -7.065
flat angles C4'-P-C4' energy: -7.756
flat angles P-C4'-P energy: -6.267
tors. eta vs tors. theta energy: -8.298
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 62
Temperature: 0.950000
Total energy: -105.432409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.432409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.432409 (E_RNA)
where:
Base-Base interactions energy: -67.561
where: short stacking energy: -26.033
Base-Backbone interact. energy: -0.008
local terms energy: -37.864224
where:
bonds (distance) C4'-P energy: -8.913
bonds (distance) P-C4' energy: -8.630
flat angles C4'-P-C4' energy: -8.457
flat angles P-C4'-P energy: -5.825
tors. eta vs tors. theta energy: -6.040
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 62
Temperature: 1.000000
Total energy: -101.809820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.809820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.809820 (E_RNA)
where:
Base-Base interactions energy: -68.583
where: short stacking energy: -29.184
Base-Backbone interact. energy: -0.181
local terms energy: -33.045883
where:
bonds (distance) C4'-P energy: -6.955
bonds (distance) P-C4' energy: -7.091
flat angles C4'-P-C4' energy: -8.847
flat angles P-C4'-P energy: -3.369
tors. eta vs tors. theta energy: -6.783
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 62
Temperature: 1.050000
Total energy: -100.676254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.676254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.832068 (E_RNA)
where:
Base-Base interactions energy: -68.931
where: short stacking energy: -29.984
Base-Backbone interact. energy: -0.079
local terms energy: -31.822586
where:
bonds (distance) C4'-P energy: -4.711
bonds (distance) P-C4' energy: -6.677
flat angles C4'-P-C4' energy: -7.704
flat angles P-C4'-P energy: -5.520
tors. eta vs tors. theta energy: -7.210
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 62
Temperature: 1.100000
Total energy: -105.814812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.814812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.814812 (E_RNA)
where:
Base-Base interactions energy: -71.597
where: short stacking energy: -29.320
Base-Backbone interact. energy: -0.936
local terms energy: -33.282101
where:
bonds (distance) C4'-P energy: -8.048
bonds (distance) P-C4' energy: -7.080
flat angles C4'-P-C4' energy: -6.421
flat angles P-C4'-P energy: -5.753
tors. eta vs tors. theta energy: -5.980
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 62
Temperature: 1.150000
Total energy: -98.944966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.944966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.066391 (E_RNA)
where:
Base-Base interactions energy: -61.646
where: short stacking energy: -21.166
Base-Backbone interact. energy: -0.494
local terms energy: -36.926651
where:
bonds (distance) C4'-P energy: -8.797
bonds (distance) P-C4' energy: -8.894
flat angles C4'-P-C4' energy: -7.925
flat angles P-C4'-P energy: -4.811
tors. eta vs tors. theta energy: -6.500
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 62
Temperature: 1.200000
Total energy: -96.567204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.567204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.635709 (E_RNA)
where:
Base-Base interactions energy: -64.143
where: short stacking energy: -25.668
Base-Backbone interact. energy: -1.577
local terms energy: -30.915659
where:
bonds (distance) C4'-P energy: -4.292
bonds (distance) P-C4' energy: -6.867
flat angles C4'-P-C4' energy: -6.651
flat angles P-C4'-P energy: -6.616
tors. eta vs tors. theta energy: -6.489
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 62
Temperature: 1.250000
Total energy: -97.352149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.352149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.439760 (E_RNA)
where:
Base-Base interactions energy: -63.840
where: short stacking energy: -24.675
Base-Backbone interact. energy: -0.322
local terms energy: -33.278014
where:
bonds (distance) C4'-P energy: -8.627
bonds (distance) P-C4' energy: -8.189
flat angles C4'-P-C4' energy: -5.844
flat angles P-C4'-P energy: -3.404
tors. eta vs tors. theta energy: -7.213
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 62
Temperature: 1.300000
Total energy: -94.316988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.316988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.416549 (E_RNA)
where:
Base-Base interactions energy: -60.353
where: short stacking energy: -25.780
Base-Backbone interact. energy: -0.572
local terms energy: -33.491557
where:
bonds (distance) C4'-P energy: -6.797
bonds (distance) P-C4' energy: -7.932
flat angles C4'-P-C4' energy: -7.224
flat angles P-C4'-P energy: -4.958
tors. eta vs tors. theta energy: -6.581
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -98.037424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.037424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.049084 (E_RNA)
where:
Base-Base interactions energy: -63.653
where: short stacking energy: -23.701
Base-Backbone interact. energy: -0.004
local terms energy: -34.392186
where:
bonds (distance) C4'-P energy: -7.274
bonds (distance) P-C4' energy: -8.401
flat angles C4'-P-C4' energy: -7.255
flat angles P-C4'-P energy: -6.292
tors. eta vs tors. theta energy: -5.169
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -110.594300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.594300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.611414 (E_RNA)
where:
Base-Base interactions energy: -71.826
where: short stacking energy: -30.147
Base-Backbone interact. energy: -1.527
local terms energy: -37.258722
where:
bonds (distance) C4'-P energy: -6.300
bonds (distance) P-C4' energy: -8.401
flat angles C4'-P-C4' energy: -5.499
flat angles P-C4'-P energy: -7.460
tors. eta vs tors. theta energy: -9.599
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 63
Temperature: 0.950000
Total energy: -108.334330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.334330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.348346 (E_RNA)
where:
Base-Base interactions energy: -65.939
where: short stacking energy: -26.343
Base-Backbone interact. energy: -0.923
local terms energy: -41.486260
where:
bonds (distance) C4'-P energy: -7.960
bonds (distance) P-C4' energy: -9.588
flat angles C4'-P-C4' energy: -8.923
flat angles P-C4'-P energy: -6.756
tors. eta vs tors. theta energy: -8.259
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 63
Temperature: 1.000000
Total energy: -108.655838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.655838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.655838 (E_RNA)
where:
Base-Base interactions energy: -72.510
where: short stacking energy: -32.405
Base-Backbone interact. energy: -1.794
local terms energy: -34.352372
where:
bonds (distance) C4'-P energy: -6.909
bonds (distance) P-C4' energy: -7.677
flat angles C4'-P-C4' energy: -6.929
flat angles P-C4'-P energy: -5.944
tors. eta vs tors. theta energy: -6.893
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 63
Temperature: 1.050000
Total energy: -102.341356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.341356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.347679 (E_RNA)
where:
Base-Base interactions energy: -66.745
where: short stacking energy: -27.805
Base-Backbone interact. energy: -0.159
local terms energy: -35.443781
where:
bonds (distance) C4'-P energy: -7.315
bonds (distance) P-C4' energy: -6.107
flat angles C4'-P-C4' energy: -7.073
flat angles P-C4'-P energy: -5.208
tors. eta vs tors. theta energy: -9.741
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 63
Temperature: 1.100000
Total energy: -102.323054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.323054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.323054 (E_RNA)
where:
Base-Base interactions energy: -68.964
where: short stacking energy: -25.843
Base-Backbone interact. energy: -0.312
local terms energy: -33.046848
where:
bonds (distance) C4'-P energy: -5.907
bonds (distance) P-C4' energy: -8.891
flat angles C4'-P-C4' energy: -6.922
flat angles P-C4'-P energy: -4.572
tors. eta vs tors. theta energy: -6.754
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 63
Temperature: 1.150000
Total energy: -99.103533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.103533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.175053 (E_RNA)
where:
Base-Base interactions energy: -67.277
where: short stacking energy: -26.941
Base-Backbone interact. energy: -0.615
local terms energy: -31.282839
where:
bonds (distance) C4'-P energy: -7.944
bonds (distance) P-C4' energy: -9.588
flat angles C4'-P-C4' energy: -3.267
flat angles P-C4'-P energy: -4.613
tors. eta vs tors. theta energy: -5.870
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 63
Temperature: 1.200000
Total energy: -97.277560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.277560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.277560 (E_RNA)
where:
Base-Base interactions energy: -65.985
where: short stacking energy: -23.316
Base-Backbone interact. energy: -1.283
local terms energy: -30.009230
where:
bonds (distance) C4'-P energy: -7.136
bonds (distance) P-C4' energy: -5.906
flat angles C4'-P-C4' energy: -7.197
flat angles P-C4'-P energy: -5.692
tors. eta vs tors. theta energy: -4.077
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 63
Temperature: 1.250000
Total energy: -93.907962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.907962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.418786 (E_RNA)
where:
Base-Base interactions energy: -61.809
where: short stacking energy: -28.335
Base-Backbone interact. energy: -0.871
local terms energy: -31.739523
where:
bonds (distance) C4'-P energy: -8.333
bonds (distance) P-C4' energy: -5.545
flat angles C4'-P-C4' energy: -6.868
flat angles P-C4'-P energy: -5.172
tors. eta vs tors. theta energy: -5.822
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 63
Temperature: 1.300000
Total energy: -98.002293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.002293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.034444 (E_RNA)
where:
Base-Base interactions energy: -64.625
where: short stacking energy: -22.080
Base-Backbone interact. energy: -0.243
local terms energy: -33.167041
where:
bonds (distance) C4'-P energy: -8.627
bonds (distance) P-C4' energy: -8.376
flat angles C4'-P-C4' energy: -5.864
flat angles P-C4'-P energy: -4.202
tors. eta vs tors. theta energy: -6.099
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -88.293682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.293682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.329165 (E_RNA)
where:
Base-Base interactions energy: -54.108
where: short stacking energy: -19.844
Base-Backbone interact. energy: -0.053
local terms energy: -34.168074
where:
bonds (distance) C4'-P energy: -8.200
bonds (distance) P-C4' energy: -9.553
flat angles C4'-P-C4' energy: -5.881
flat angles P-C4'-P energy: -3.169
tors. eta vs tors. theta energy: -7.365
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -108.213539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.213539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.268173 (E_RNA)
where:
Base-Base interactions energy: -72.817
where: short stacking energy: -28.329
Base-Backbone interact. energy: -0.915
local terms energy: -34.536326
where:
bonds (distance) C4'-P energy: -7.311
bonds (distance) P-C4' energy: -7.010
flat angles C4'-P-C4' energy: -8.528
flat angles P-C4'-P energy: -5.649
tors. eta vs tors. theta energy: -6.039
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 64
Temperature: 0.950000
Total energy: -101.600486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.600486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.672634 (E_RNA)
where:
Base-Base interactions energy: -62.646
where: short stacking energy: -23.322
Base-Backbone interact. energy: -0.968
local terms energy: -38.059269
where:
bonds (distance) C4'-P energy: -8.581
bonds (distance) P-C4' energy: -9.056
flat angles C4'-P-C4' energy: -8.949
flat angles P-C4'-P energy: -4.538
tors. eta vs tors. theta energy: -6.936
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 64
Temperature: 1.000000
Total energy: -103.050809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.050809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.050809 (E_RNA)
where:
Base-Base interactions energy: -68.746
where: short stacking energy: -26.309
Base-Backbone interact. energy: -1.083
local terms energy: -33.221492
where:
bonds (distance) C4'-P energy: -3.911
bonds (distance) P-C4' energy: -8.284
flat angles C4'-P-C4' energy: -7.772
flat angles P-C4'-P energy: -6.186
tors. eta vs tors. theta energy: -7.069
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 64
Temperature: 1.050000
Total energy: -105.712130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.712130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.753263 (E_RNA)
where:
Base-Base interactions energy: -71.699
where: short stacking energy: -32.104
Base-Backbone interact. energy: -0.564
local terms energy: -33.489850
where:
bonds (distance) C4'-P energy: -3.494
bonds (distance) P-C4' energy: -7.849
flat angles C4'-P-C4' energy: -6.254
flat angles P-C4'-P energy: -6.492
tors. eta vs tors. theta energy: -9.401
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 64
Temperature: 1.100000
Total energy: -101.610219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.610219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.624809 (E_RNA)
where:
Base-Base interactions energy: -70.652
where: short stacking energy: -30.372
Base-Backbone interact. energy: -1.474
local terms energy: -29.498416
where:
bonds (distance) C4'-P energy: -6.209
bonds (distance) P-C4' energy: -9.342
flat angles C4'-P-C4' energy: -5.009
flat angles P-C4'-P energy: -0.869
tors. eta vs tors. theta energy: -8.069
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -104.905913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.905913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.906834 (E_RNA)
where:
Base-Base interactions energy: -72.510
where: short stacking energy: -30.944
Base-Backbone interact. energy: -1.426
local terms energy: -30.971462
where:
bonds (distance) C4'-P energy: -6.300
bonds (distance) P-C4' energy: -8.625
flat angles C4'-P-C4' energy: -5.937
flat angles P-C4'-P energy: -4.597
tors. eta vs tors. theta energy: -5.512
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 64
Temperature: 1.200000
Total energy: -96.919875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.919875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.948565 (E_RNA)
where:
Base-Base interactions energy: -67.148
where: short stacking energy: -31.384
Base-Backbone interact. energy: -0.955
local terms energy: -28.845732
where:
bonds (distance) C4'-P energy: -5.581
bonds (distance) P-C4' energy: -5.238
flat angles C4'-P-C4' energy: -7.681
flat angles P-C4'-P energy: -1.525
tors. eta vs tors. theta energy: -8.822
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 64
Temperature: 1.250000
Total energy: -103.509336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.509336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.607066 (E_RNA)
where:
Base-Base interactions energy: -69.933
where: short stacking energy: -31.224
Base-Backbone interact. energy: -1.569
local terms energy: -32.105057
where:
bonds (distance) C4'-P energy: -7.534
bonds (distance) P-C4' energy: -5.670
flat angles C4'-P-C4' energy: -6.077
flat angles P-C4'-P energy: -4.244
tors. eta vs tors. theta energy: -8.580
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 64
Temperature: 1.300000
Total energy: -101.556450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.556450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.571939 (E_RNA)
where:
Base-Base interactions energy: -64.617
where: short stacking energy: -25.321
Base-Backbone interact. energy: -0.359
local terms energy: -36.596050
where:
bonds (distance) C4'-P energy: -7.087
bonds (distance) P-C4' energy: -7.681
flat angles C4'-P-C4' energy: -8.198
flat angles P-C4'-P energy: -5.878
tors. eta vs tors. theta energy: -7.752
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -90.875358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.875358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.088943 (E_RNA)
where:
Base-Base interactions energy: -58.722
where: short stacking energy: -28.211
Base-Backbone interact. energy: -0.080
local terms energy: -32.287601
where:
bonds (distance) C4'-P energy: -7.100
bonds (distance) P-C4' energy: -7.762
flat angles C4'-P-C4' energy: -4.015
flat angles P-C4'-P energy: -6.793
tors. eta vs tors. theta energy: -6.617
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -108.058104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.058104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.148458 (E_RNA)
where:
Base-Base interactions energy: -71.363
where: short stacking energy: -29.300
Base-Backbone interact. energy: -0.292
local terms energy: -36.492984
where:
bonds (distance) C4'-P energy: -8.590
bonds (distance) P-C4' energy: -7.907
flat angles C4'-P-C4' energy: -7.510
flat angles P-C4'-P energy: -4.986
tors. eta vs tors. theta energy: -7.501
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 65
Temperature: 0.950000
Total energy: -110.297270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.297270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.297270 (E_RNA)
where:
Base-Base interactions energy: -72.855
where: short stacking energy: -29.659
Base-Backbone interact. energy: -1.776
local terms energy: -35.666401
where:
bonds (distance) C4'-P energy: -7.232
bonds (distance) P-C4' energy: -8.345
flat angles C4'-P-C4' energy: -7.556
flat angles P-C4'-P energy: -5.065
tors. eta vs tors. theta energy: -7.468
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 65
Temperature: 1.000000
Total energy: -106.528401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.528401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.540176 (E_RNA)
where:
Base-Base interactions energy: -67.591
where: short stacking energy: -27.436
Base-Backbone interact. energy: -0.059
local terms energy: -38.889843
where:
bonds (distance) C4'-P energy: -8.234
bonds (distance) P-C4' energy: -9.314
flat angles C4'-P-C4' energy: -8.108
flat angles P-C4'-P energy: -6.044
tors. eta vs tors. theta energy: -7.190
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 65
Temperature: 1.050000
Total energy: -98.637715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.637715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.726270 (E_RNA)
where:
Base-Base interactions energy: -66.720
where: short stacking energy: -25.873
Base-Backbone interact. energy: -0.000
local terms energy: -32.006065
where:
bonds (distance) C4'-P energy: -8.317
bonds (distance) P-C4' energy: -7.168
flat angles C4'-P-C4' energy: -4.207
flat angles P-C4'-P energy: -3.720
tors. eta vs tors. theta energy: -8.594
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 65
Temperature: 1.100000
Total energy: -101.716425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.716425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.716425 (E_RNA)
where:
Base-Base interactions energy: -65.847
where: short stacking energy: -27.331
Base-Backbone interact. energy: -0.321
local terms energy: -35.549014
where:
bonds (distance) C4'-P energy: -7.828
bonds (distance) P-C4' energy: -7.311
flat angles C4'-P-C4' energy: -7.238
flat angles P-C4'-P energy: -6.582
tors. eta vs tors. theta energy: -6.590
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 65
Temperature: 1.150000
Total energy: -99.666762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.666762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.741594 (E_RNA)
where:
Base-Base interactions energy: -67.828
where: short stacking energy: -28.688
Base-Backbone interact. energy: -0.579
local terms energy: -31.334437
where:
bonds (distance) C4'-P energy: -5.672
bonds (distance) P-C4' energy: -6.422
flat angles C4'-P-C4' energy: -6.553
flat angles P-C4'-P energy: -6.693
tors. eta vs tors. theta energy: -5.995
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 65
Temperature: 1.200000
Total energy: -99.475564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.475564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.475564 (E_RNA)
where:
Base-Base interactions energy: -66.643
where: short stacking energy: -26.546
Base-Backbone interact. energy: -1.342
local terms energy: -31.490567
where:
bonds (distance) C4'-P energy: -7.435
bonds (distance) P-C4' energy: -6.895
flat angles C4'-P-C4' energy: -6.199
flat angles P-C4'-P energy: -5.676
tors. eta vs tors. theta energy: -5.287
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 65
Temperature: 1.250000
Total energy: -96.209742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.209742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.248477 (E_RNA)
where:
Base-Base interactions energy: -62.498
where: short stacking energy: -21.202
Base-Backbone interact. energy: -0.043
local terms energy: -33.706638
where:
bonds (distance) C4'-P energy: -4.727
bonds (distance) P-C4' energy: -9.320
flat angles C4'-P-C4' energy: -8.065
flat angles P-C4'-P energy: -6.159
tors. eta vs tors. theta energy: -5.436
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 65
Temperature: 1.300000
Total energy: -92.075009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.075009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.075009 (E_RNA)
where:
Base-Base interactions energy: -60.919
where: short stacking energy: -21.799
Base-Backbone interact. energy: -0.133
local terms energy: -31.023537
where:
bonds (distance) C4'-P energy: -7.845
bonds (distance) P-C4' energy: -7.793
flat angles C4'-P-C4' energy: -9.515
flat angles P-C4'-P energy: -0.979
tors. eta vs tors. theta energy: -4.891
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -92.044156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.044156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.044156 (E_RNA)
where:
Base-Base interactions energy: -63.795
where: short stacking energy: -23.695
Base-Backbone interact. energy: 0.057
local terms energy: -28.306095
where:
bonds (distance) C4'-P energy: -1.491
bonds (distance) P-C4' energy: -7.873
flat angles C4'-P-C4' energy: -4.876
flat angles P-C4'-P energy: -7.488
tors. eta vs tors. theta energy: -6.577
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -110.719976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.719976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.747495 (E_RNA)
where:
Base-Base interactions energy: -72.702
where: short stacking energy: -28.576
Base-Backbone interact. energy: -0.625
local terms energy: -37.420151
where:
bonds (distance) C4'-P energy: -8.557
bonds (distance) P-C4' energy: -8.376
flat angles C4'-P-C4' energy: -6.172
flat angles P-C4'-P energy: -6.704
tors. eta vs tors. theta energy: -7.612
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 66
Temperature: 0.950000
Total energy: -102.361920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.361920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.366989 (E_RNA)
where:
Base-Base interactions energy: -64.786
where: short stacking energy: -30.053
Base-Backbone interact. energy: -0.000
local terms energy: -37.581174
where:
bonds (distance) C4'-P energy: -8.156
bonds (distance) P-C4' energy: -8.662
flat angles C4'-P-C4' energy: -7.330
flat angles P-C4'-P energy: -5.496
tors. eta vs tors. theta energy: -7.939
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 66
Temperature: 1.000000
Total energy: -105.080997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.080997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.145497 (E_RNA)
where:
Base-Base interactions energy: -69.397
where: short stacking energy: -31.694
Base-Backbone interact. energy: -0.001
local terms energy: -35.747046
where:
bonds (distance) C4'-P energy: -8.788
bonds (distance) P-C4' energy: -8.600
flat angles C4'-P-C4' energy: -5.486
flat angles P-C4'-P energy: -5.345
tors. eta vs tors. theta energy: -7.527
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 66
Temperature: 1.050000
Total energy: -104.050363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.050363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.085548 (E_RNA)
where:
Base-Base interactions energy: -67.508
where: short stacking energy: -26.040
Base-Backbone interact. energy: -1.681
local terms energy: -34.896181
where:
bonds (distance) C4'-P energy: -7.514
bonds (distance) P-C4' energy: -8.876
flat angles C4'-P-C4' energy: -7.895
flat angles P-C4'-P energy: -5.559
tors. eta vs tors. theta energy: -5.051
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 66
Temperature: 1.100000
Total energy: -104.506759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.506759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.710177 (E_RNA)
where:
Base-Base interactions energy: -66.952
where: short stacking energy: -27.437
Base-Backbone interact. energy: -1.414
local terms energy: -36.344060
where:
bonds (distance) C4'-P energy: -7.054
bonds (distance) P-C4' energy: -8.662
flat angles C4'-P-C4' energy: -6.812
flat angles P-C4'-P energy: -4.347
tors. eta vs tors. theta energy: -9.469
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 66
Temperature: 1.150000
Total energy: -99.846936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.846936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.892552 (E_RNA)
where:
Base-Base interactions energy: -63.710
where: short stacking energy: -27.903
Base-Backbone interact. energy: -0.416
local terms energy: -35.766431
where:
bonds (distance) C4'-P energy: -7.791
bonds (distance) P-C4' energy: -7.584
flat angles C4'-P-C4' energy: -6.511
flat angles P-C4'-P energy: -4.816
tors. eta vs tors. theta energy: -9.065
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 66
Temperature: 1.200000
Total energy: -95.019692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.019692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.030418 (E_RNA)
where:
Base-Base interactions energy: -65.632
where: short stacking energy: -25.232
Base-Backbone interact. energy: -1.071
local terms energy: -28.326782
where:
bonds (distance) C4'-P energy: -6.649
bonds (distance) P-C4' energy: -6.318
flat angles C4'-P-C4' energy: -6.852
flat angles P-C4'-P energy: -1.951
tors. eta vs tors. theta energy: -6.556
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 66
Temperature: 1.250000
Total energy: -98.298120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.298120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.325642 (E_RNA)
where:
Base-Base interactions energy: -64.774
where: short stacking energy: -24.180
Base-Backbone interact. energy: -0.371
local terms energy: -33.180530
where:
bonds (distance) C4'-P energy: -5.697
bonds (distance) P-C4' energy: -7.742
flat angles C4'-P-C4' energy: -9.277
flat angles P-C4'-P energy: -6.568
tors. eta vs tors. theta energy: -3.896
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 66
Temperature: 1.300000
Total energy: -93.276198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.276198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.338854 (E_RNA)
where:
Base-Base interactions energy: -62.277
where: short stacking energy: -23.833
Base-Backbone interact. energy: -0.049
local terms energy: -31.012995
where:
bonds (distance) C4'-P energy: -8.590
bonds (distance) P-C4' energy: -8.404
flat angles C4'-P-C4' energy: -5.720
flat angles P-C4'-P energy: -5.354
tors. eta vs tors. theta energy: -2.945
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -93.737969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.737969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.892278 (E_RNA)
where:
Base-Base interactions energy: -62.515
where: short stacking energy: -20.520
Base-Backbone interact. energy: -0.923
local terms energy: -30.454499
where:
bonds (distance) C4'-P energy: -4.964
bonds (distance) P-C4' energy: -6.858
flat angles C4'-P-C4' energy: -8.200
flat angles P-C4'-P energy: -2.790
tors. eta vs tors. theta energy: -7.644
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -107.862493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.862493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.862493 (E_RNA)
where:
Base-Base interactions energy: -71.348
where: short stacking energy: -29.968
Base-Backbone interact. energy: -1.023
local terms energy: -35.491761
where:
bonds (distance) C4'-P energy: -6.938
bonds (distance) P-C4' energy: -7.569
flat angles C4'-P-C4' energy: -8.282
flat angles P-C4'-P energy: -5.499
tors. eta vs tors. theta energy: -7.203
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 67
Temperature: 0.950000
Total energy: -107.209351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.209351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.209351 (E_RNA)
where:
Base-Base interactions energy: -68.714
where: short stacking energy: -28.328
Base-Backbone interact. energy: -1.567
local terms energy: -36.928765
where:
bonds (distance) C4'-P energy: -8.672
bonds (distance) P-C4' energy: -7.094
flat angles C4'-P-C4' energy: -7.421
flat angles P-C4'-P energy: -5.494
tors. eta vs tors. theta energy: -8.247
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 67
Temperature: 1.000000
Total energy: -104.880359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.880359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.880359 (E_RNA)
where:
Base-Base interactions energy: -70.364
where: short stacking energy: -32.184
Base-Backbone interact. energy: -0.013
local terms energy: -34.502843
where:
bonds (distance) C4'-P energy: -6.681
bonds (distance) P-C4' energy: -7.793
flat angles C4'-P-C4' energy: -6.697
flat angles P-C4'-P energy: -6.624
tors. eta vs tors. theta energy: -6.707
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 67
Temperature: 1.050000
Total energy: -99.743608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.743608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.760743 (E_RNA)
where:
Base-Base interactions energy: -64.826
where: short stacking energy: -25.819
Base-Backbone interact. energy: -0.083
local terms energy: -34.851857
where:
bonds (distance) C4'-P energy: -6.897
bonds (distance) P-C4' energy: -9.032
flat angles C4'-P-C4' energy: -7.007
flat angles P-C4'-P energy: -5.291
tors. eta vs tors. theta energy: -6.625
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 67
Temperature: 1.100000
Total energy: -98.995567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.995567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.995567 (E_RNA)
where:
Base-Base interactions energy: -65.676
where: short stacking energy: -25.695
Base-Backbone interact. energy: -0.046
local terms energy: -33.273195
where:
bonds (distance) C4'-P energy: -7.650
bonds (distance) P-C4' energy: -8.861
flat angles C4'-P-C4' energy: -6.513
flat angles P-C4'-P energy: -3.698
tors. eta vs tors. theta energy: -6.552
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 67
Temperature: 1.150000
Total energy: -97.550338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.550338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.673015 (E_RNA)
where:
Base-Base interactions energy: -62.589
where: short stacking energy: -25.093
Base-Backbone interact. energy: -0.960
local terms energy: -34.123592
where:
bonds (distance) C4'-P energy: -7.436
bonds (distance) P-C4' energy: -8.193
flat angles C4'-P-C4' energy: -7.134
flat angles P-C4'-P energy: -5.641
tors. eta vs tors. theta energy: -5.720
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 67
Temperature: 1.200000
Total energy: -98.239879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.239879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.239879 (E_RNA)
where:
Base-Base interactions energy: -64.644
where: short stacking energy: -25.838
Base-Backbone interact. energy: -0.151
local terms energy: -33.444247
where:
bonds (distance) C4'-P energy: -5.617
bonds (distance) P-C4' energy: -6.352
flat angles C4'-P-C4' energy: -7.907
flat angles P-C4'-P energy: -4.565
tors. eta vs tors. theta energy: -9.004
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 67
Temperature: 1.250000
Total energy: -97.600418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.600418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.615547 (E_RNA)
where:
Base-Base interactions energy: -63.620
where: short stacking energy: -27.138
Base-Backbone interact. energy: 0.811
local terms energy: -34.806977
where:
bonds (distance) C4'-P energy: -8.415
bonds (distance) P-C4' energy: -7.489
flat angles C4'-P-C4' energy: -5.939
flat angles P-C4'-P energy: -5.418
tors. eta vs tors. theta energy: -7.546
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 67
Temperature: 1.300000
Total energy: -92.328776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.328776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.399255 (E_RNA)
where:
Base-Base interactions energy: -59.988
where: short stacking energy: -21.883
Base-Backbone interact. energy: -0.243
local terms energy: -32.167260
where:
bonds (distance) C4'-P energy: -7.630
bonds (distance) P-C4' energy: -5.554
flat angles C4'-P-C4' energy: -7.651
flat angles P-C4'-P energy: -5.291
tors. eta vs tors. theta energy: -6.041
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -88.348707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.348707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.372335 (E_RNA)
where:
Base-Base interactions energy: -60.593
where: short stacking energy: -23.260
Base-Backbone interact. energy: -0.089
local terms energy: -27.690530
where:
bonds (distance) C4'-P energy: -4.531
bonds (distance) P-C4' energy: -8.407
flat angles C4'-P-C4' energy: -6.989
flat angles P-C4'-P energy: -3.637
tors. eta vs tors. theta energy: -4.125
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -107.363827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.363827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.370719 (E_RNA)
where:
Base-Base interactions energy: -73.316
where: short stacking energy: -30.761
Base-Backbone interact. energy: -0.018
local terms energy: -34.036399
where:
bonds (distance) C4'-P energy: -6.583
bonds (distance) P-C4' energy: -7.097
flat angles C4'-P-C4' energy: -7.724
flat angles P-C4'-P energy: -5.850
tors. eta vs tors. theta energy: -6.783
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 68
Temperature: 0.950000
Total energy: -109.692032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.692032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.769240 (E_RNA)
where:
Base-Base interactions energy: -71.273
where: short stacking energy: -30.790
Base-Backbone interact. energy: -1.342
local terms energy: -37.155065
where:
bonds (distance) C4'-P energy: -8.263
bonds (distance) P-C4' energy: -8.630
flat angles C4'-P-C4' energy: -8.430
flat angles P-C4'-P energy: -4.641
tors. eta vs tors. theta energy: -7.190
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 68
Temperature: 1.000000
Total energy: -106.649515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.649515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.685084 (E_RNA)
where:
Base-Base interactions energy: -70.326
where: short stacking energy: -30.399
Base-Backbone interact. energy: -0.756
local terms energy: -35.603135
where:
bonds (distance) C4'-P energy: -5.882
bonds (distance) P-C4' energy: -9.295
flat angles C4'-P-C4' energy: -6.560
flat angles P-C4'-P energy: -6.874
tors. eta vs tors. theta energy: -6.992
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 68
Temperature: 1.050000
Total energy: -106.056516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.056516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.056516 (E_RNA)
where:
Base-Base interactions energy: -72.185
where: short stacking energy: -29.096
Base-Backbone interact. energy: -1.305
local terms energy: -32.566603
where:
bonds (distance) C4'-P energy: -6.612
bonds (distance) P-C4' energy: -8.379
flat angles C4'-P-C4' energy: -6.337
flat angles P-C4'-P energy: -3.781
tors. eta vs tors. theta energy: -7.458
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 68
Temperature: 1.100000
Total energy: -102.788865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.788865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.788865 (E_RNA)
where:
Base-Base interactions energy: -65.841
where: short stacking energy: -31.237
Base-Backbone interact. energy: -0.920
local terms energy: -36.028285
where:
bonds (distance) C4'-P energy: -4.330
bonds (distance) P-C4' energy: -9.320
flat angles C4'-P-C4' energy: -6.057
flat angles P-C4'-P energy: -6.315
tors. eta vs tors. theta energy: -10.006
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 68
Temperature: 1.150000
Total energy: -102.166300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.166300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.171940 (E_RNA)
where:
Base-Base interactions energy: -64.643
where: short stacking energy: -25.580
Base-Backbone interact. energy: -0.001
local terms energy: -37.528253
where:
bonds (distance) C4'-P energy: -8.573
bonds (distance) P-C4' energy: -8.259
flat angles C4'-P-C4' energy: -8.264
flat angles P-C4'-P energy: -6.297
tors. eta vs tors. theta energy: -6.135
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 68
Temperature: 1.200000
Total energy: -99.417773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.417773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.450197 (E_RNA)
where:
Base-Base interactions energy: -65.890
where: short stacking energy: -23.912
Base-Backbone interact. energy: -0.263
local terms energy: -33.296465
where:
bonds (distance) C4'-P energy: -6.016
bonds (distance) P-C4' energy: -7.495
flat angles C4'-P-C4' energy: -7.053
flat angles P-C4'-P energy: -5.286
tors. eta vs tors. theta energy: -7.446
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 68
Temperature: 1.250000
Total energy: -94.674749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.674749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.680905 (E_RNA)
where:
Base-Base interactions energy: -62.400
where: short stacking energy: -22.261
Base-Backbone interact. energy: -0.823
local terms energy: -31.457506
where:
bonds (distance) C4'-P energy: -5.331
bonds (distance) P-C4' energy: -9.302
flat angles C4'-P-C4' energy: -7.538
flat angles P-C4'-P energy: -4.519
tors. eta vs tors. theta energy: -4.767
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 68
Temperature: 1.300000
Total energy: -96.636813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.636813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.660114 (E_RNA)
where:
Base-Base interactions energy: -65.345
where: short stacking energy: -27.766
Base-Backbone interact. energy: -1.003
local terms energy: -30.311541
where:
bonds (distance) C4'-P energy: -6.107
bonds (distance) P-C4' energy: -5.308
flat angles C4'-P-C4' energy: -6.239
flat angles P-C4'-P energy: -4.989
tors. eta vs tors. theta energy: -7.668
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -94.028204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.028204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.133054 (E_RNA)
where:
Base-Base interactions energy: -63.354
where: short stacking energy: -23.307
Base-Backbone interact. energy: -0.782
local terms energy: -29.997224
where:
bonds (distance) C4'-P energy: -7.766
bonds (distance) P-C4' energy: -5.896
flat angles C4'-P-C4' energy: -6.074
flat angles P-C4'-P energy: -5.039
tors. eta vs tors. theta energy: -5.222
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -107.789799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.789799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.798348 (E_RNA)
where:
Base-Base interactions energy: -72.072
where: short stacking energy: -29.173
Base-Backbone interact. energy: -0.574
local terms energy: -35.151873
where:
bonds (distance) C4'-P energy: -9.028
bonds (distance) P-C4' energy: -4.844
flat angles C4'-P-C4' energy: -8.197
flat angles P-C4'-P energy: -5.472
tors. eta vs tors. theta energy: -7.611
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 69
Temperature: 0.950000
Total energy: -110.334948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.334948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.370145 (E_RNA)
where:
Base-Base interactions energy: -74.999
where: short stacking energy: -31.133
Base-Backbone interact. energy: -0.278
local terms energy: -35.093841
where:
bonds (distance) C4'-P energy: -5.058
bonds (distance) P-C4' energy: -9.352
flat angles C4'-P-C4' energy: -7.551
flat angles P-C4'-P energy: -4.979
tors. eta vs tors. theta energy: -8.154
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 69
Temperature: 1.000000
Total energy: -103.096806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.096806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.096806 (E_RNA)
where:
Base-Base interactions energy: -66.061
where: short stacking energy: -25.721
Base-Backbone interact. energy: -0.045
local terms energy: -36.990190
where:
bonds (distance) C4'-P energy: -8.851
bonds (distance) P-C4' energy: -8.658
flat angles C4'-P-C4' energy: -8.852
flat angles P-C4'-P energy: -4.084
tors. eta vs tors. theta energy: -6.545
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 69
Temperature: 1.050000
Total energy: -100.846987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.846987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.863536 (E_RNA)
where:
Base-Base interactions energy: -69.725
where: short stacking energy: -27.608
Base-Backbone interact. energy: -0.012
local terms energy: -31.126461
where:
bonds (distance) C4'-P energy: -7.924
bonds (distance) P-C4' energy: -7.385
flat angles C4'-P-C4' energy: -4.378
flat angles P-C4'-P energy: -6.021
tors. eta vs tors. theta energy: -5.419
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 69
Temperature: 1.100000
Total energy: -102.224801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.224801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.248690 (E_RNA)
where:
Base-Base interactions energy: -67.857
where: short stacking energy: -28.742
Base-Backbone interact. energy: -0.001
local terms energy: -34.390484
where:
bonds (distance) C4'-P energy: -7.811
bonds (distance) P-C4' energy: -7.051
flat angles C4'-P-C4' energy: -7.405
flat angles P-C4'-P energy: -5.549
tors. eta vs tors. theta energy: -6.574
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 69
Temperature: 1.150000
Total energy: -95.891550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.891550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.891550 (E_RNA)
where:
Base-Base interactions energy: -67.231
where: short stacking energy: -26.073
Base-Backbone interact. energy: -0.224
local terms energy: -28.435859
where:
bonds (distance) C4'-P energy: -4.383
bonds (distance) P-C4' energy: -5.716
flat angles C4'-P-C4' energy: -6.434
flat angles P-C4'-P energy: -4.216
tors. eta vs tors. theta energy: -7.686
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 69
Temperature: 1.200000
Total energy: -95.792972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.792972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.807745 (E_RNA)
where:
Base-Base interactions energy: -61.355
where: short stacking energy: -24.815
Base-Backbone interact. energy: -0.317
local terms energy: -34.135750
where:
bonds (distance) C4'-P energy: -4.952
bonds (distance) P-C4' energy: -8.848
flat angles C4'-P-C4' energy: -5.182
flat angles P-C4'-P energy: -6.872
tors. eta vs tors. theta energy: -8.282
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 69
Temperature: 1.250000
Total energy: -97.613502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.613502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.613502 (E_RNA)
where:
Base-Base interactions energy: -63.796
where: short stacking energy: -24.512
Base-Backbone interact. energy: -0.413
local terms energy: -33.403886
where:
bonds (distance) C4'-P energy: -7.452
bonds (distance) P-C4' energy: -7.213
flat angles C4'-P-C4' energy: -4.901
flat angles P-C4'-P energy: -6.775
tors. eta vs tors. theta energy: -7.063
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 69
Temperature: 1.300000
Total energy: -89.206828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.206828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.859970 (E_RNA)
where:
Base-Base interactions energy: -53.796
where: short stacking energy: -22.860
Base-Backbone interact. energy: -0.001
local terms energy: -36.063140
where:
bonds (distance) C4'-P energy: -8.395
bonds (distance) P-C4' energy: -7.692
flat angles C4'-P-C4' energy: -7.590
flat angles P-C4'-P energy: -5.603
tors. eta vs tors. theta energy: -6.783
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -92.552184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.552184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.577052 (E_RNA)
where:
Base-Base interactions energy: -59.019
where: short stacking energy: -21.336
Base-Backbone interact. energy: -0.632
local terms energy: -32.925865
where:
bonds (distance) C4'-P energy: -7.402
bonds (distance) P-C4' energy: -9.295
flat angles C4'-P-C4' energy: -8.452
flat angles P-C4'-P energy: -2.106
tors. eta vs tors. theta energy: -5.670
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -111.508728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.508728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.508728 (E_RNA)
where:
Base-Base interactions energy: -71.978
where: short stacking energy: -30.442
Base-Backbone interact. energy: -0.787
local terms energy: -38.743761
where:
bonds (distance) C4'-P energy: -7.862
bonds (distance) P-C4' energy: -9.553
flat angles C4'-P-C4' energy: -7.842
flat angles P-C4'-P energy: -5.798
tors. eta vs tors. theta energy: -7.689
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 70
Temperature: 0.950000
Total energy: -107.685035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.685035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.686237 (E_RNA)
where:
Base-Base interactions energy: -71.082
where: short stacking energy: -28.779
Base-Backbone interact. energy: -0.725
local terms energy: -35.879148
where:
bonds (distance) C4'-P energy: -8.333
bonds (distance) P-C4' energy: -8.168
flat angles C4'-P-C4' energy: -7.819
flat angles P-C4'-P energy: -6.055
tors. eta vs tors. theta energy: -5.504
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 70
Temperature: 1.000000
Total energy: -98.640613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.640613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.678801 (E_RNA)
where:
Base-Base interactions energy: -69.322
where: short stacking energy: -22.898
Base-Backbone interact. energy: -0.003
local terms energy: -29.354069
where:
bonds (distance) C4'-P energy: -9.028
bonds (distance) P-C4' energy: -6.220
flat angles C4'-P-C4' energy: -7.979
flat angles P-C4'-P energy: -1.426
tors. eta vs tors. theta energy: -4.700
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 70
Temperature: 1.050000
Total energy: -103.294963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.294963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.511077 (E_RNA)
where:
Base-Base interactions energy: -66.920
where: short stacking energy: -28.937
Base-Backbone interact. energy: -1.022
local terms energy: -35.568906
where:
bonds (distance) C4'-P energy: -7.800
bonds (distance) P-C4' energy: -8.171
flat angles C4'-P-C4' energy: -6.541
flat angles P-C4'-P energy: -5.520
tors. eta vs tors. theta energy: -7.537
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 70
Temperature: 1.100000
Total energy: -97.118905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.118905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.125327 (E_RNA)
where:
Base-Base interactions energy: -66.248
where: short stacking energy: -25.522
Base-Backbone interact. energy: -0.227
local terms energy: -30.650204
where:
bonds (distance) C4'-P energy: -6.557
bonds (distance) P-C4' energy: -6.392
flat angles C4'-P-C4' energy: -5.422
flat angles P-C4'-P energy: -6.810
tors. eta vs tors. theta energy: -5.469
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 70
Temperature: 1.150000
Total energy: -96.655767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.655767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.677466 (E_RNA)
where:
Base-Base interactions energy: -66.320
where: short stacking energy: -26.359
Base-Backbone interact. energy: -0.187
local terms energy: -30.169829
where:
bonds (distance) C4'-P energy: -6.797
bonds (distance) P-C4' energy: -7.917
flat angles C4'-P-C4' energy: -6.614
flat angles P-C4'-P energy: -4.105
tors. eta vs tors. theta energy: -4.736
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 70
Temperature: 1.200000
Total energy: -102.665884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.665884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.747613 (E_RNA)
where:
Base-Base interactions energy: -66.395
where: short stacking energy: -27.371
Base-Backbone interact. energy: -0.000
local terms energy: -36.352873
where:
bonds (distance) C4'-P energy: -7.269
bonds (distance) P-C4' energy: -8.007
flat angles C4'-P-C4' energy: -6.180
flat angles P-C4'-P energy: -5.405
tors. eta vs tors. theta energy: -9.492
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 70
Temperature: 1.250000
Total energy: -95.136680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.136680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.136680 (E_RNA)
where:
Base-Base interactions energy: -64.291
where: short stacking energy: -27.125
Base-Backbone interact. energy: -0.923
local terms energy: -29.922315
where:
bonds (distance) C4'-P energy: -5.453
bonds (distance) P-C4' energy: -9.348
flat angles C4'-P-C4' energy: -6.748
flat angles P-C4'-P energy: -3.604
tors. eta vs tors. theta energy: -4.769
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 70
Temperature: 1.300000
Total energy: -88.244997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.244997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.346056 (E_RNA)
where:
Base-Base interactions energy: -59.161
where: short stacking energy: -21.022
Base-Backbone interact. energy: -0.350
local terms energy: -28.834789
where:
bonds (distance) C4'-P energy: -5.821
bonds (distance) P-C4' energy: -6.383
flat angles C4'-P-C4' energy: -6.984
flat angles P-C4'-P energy: -3.649
tors. eta vs tors. theta energy: -5.998
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -91.831920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.831920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.920821 (E_RNA)
where:
Base-Base interactions energy: -65.445
where: short stacking energy: -25.371
Base-Backbone interact. energy: -0.914
local terms energy: -25.561120
where:
bonds (distance) C4'-P energy: -4.897
bonds (distance) P-C4' energy: -5.251
flat angles C4'-P-C4' energy: -4.467
flat angles P-C4'-P energy: -4.311
tors. eta vs tors. theta energy: -6.635
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -106.702146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.702146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.702146 (E_RNA)
where:
Base-Base interactions energy: -66.817
where: short stacking energy: -28.424
Base-Backbone interact. energy: -1.180
local terms energy: -38.705811
where:
bonds (distance) C4'-P energy: -8.164
bonds (distance) P-C4' energy: -8.870
flat angles C4'-P-C4' energy: -7.674
flat angles P-C4'-P energy: -5.870
tors. eta vs tors. theta energy: -8.128
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 71
Temperature: 0.950000
Total energy: -107.802994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.802994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.802994 (E_RNA)
where:
Base-Base interactions energy: -69.566
where: short stacking energy: -30.367
Base-Backbone interact. energy: -1.297
local terms energy: -36.940148
where:
bonds (distance) C4'-P energy: -7.253
bonds (distance) P-C4' energy: -8.898
flat angles C4'-P-C4' energy: -8.442
flat angles P-C4'-P energy: -4.804
tors. eta vs tors. theta energy: -7.544
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 71
Temperature: 1.000000
Total energy: -108.301645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.301645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.301645 (E_RNA)
where:
Base-Base interactions energy: -72.127
where: short stacking energy: -33.028
Base-Backbone interact. energy: -0.001
local terms energy: -36.173505
where:
bonds (distance) C4'-P energy: -7.792
bonds (distance) P-C4' energy: -8.278
flat angles C4'-P-C4' energy: -6.607
flat angles P-C4'-P energy: -4.596
tors. eta vs tors. theta energy: -8.901
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 71
Temperature: 1.050000
Total energy: -101.433109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.433109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.536599 (E_RNA)
where:
Base-Base interactions energy: -64.838
where: short stacking energy: -30.662
Base-Backbone interact. energy: -0.574
local terms energy: -36.124429
where:
bonds (distance) C4'-P energy: -7.766
bonds (distance) P-C4' energy: -7.501
flat angles C4'-P-C4' energy: -8.489
flat angles P-C4'-P energy: -4.710
tors. eta vs tors. theta energy: -7.658
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 71
Temperature: 1.100000
Total energy: -103.308504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.308504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.308504 (E_RNA)
where:
Base-Base interactions energy: -68.782
where: short stacking energy: -26.663
Base-Backbone interact. energy: -0.613
local terms energy: -33.912929
where:
bonds (distance) C4'-P energy: -7.080
bonds (distance) P-C4' energy: -8.379
flat angles C4'-P-C4' energy: -8.032
flat angles P-C4'-P energy: -5.131
tors. eta vs tors. theta energy: -5.291
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 71
Temperature: 1.150000
Total energy: -86.728341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.728341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.732753 (E_RNA)
where:
Base-Base interactions energy: -58.129
where: short stacking energy: -21.676
Base-Backbone interact. energy: -0.139
local terms energy: -28.464065
where:
bonds (distance) C4'-P energy: -7.560
bonds (distance) P-C4' energy: -7.728
flat angles C4'-P-C4' energy: -7.261
flat angles P-C4'-P energy: -3.069
tors. eta vs tors. theta energy: -2.846
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 71
Temperature: 1.200000
Total energy: -96.853048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.853048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.869590 (E_RNA)
where:
Base-Base interactions energy: -64.808
where: short stacking energy: -26.304
Base-Backbone interact. energy: -0.824
local terms energy: -31.236995
where:
bonds (distance) C4'-P energy: -5.005
bonds (distance) P-C4' energy: -8.271
flat angles C4'-P-C4' energy: -7.294
flat angles P-C4'-P energy: -5.127
tors. eta vs tors. theta energy: -5.540
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 71
Temperature: 1.250000
Total energy: -99.486212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.486212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.495969 (E_RNA)
where:
Base-Base interactions energy: -68.241
where: short stacking energy: -26.757
Base-Backbone interact. energy: -0.193
local terms energy: -31.062142
where:
bonds (distance) C4'-P energy: -7.568
bonds (distance) P-C4' energy: -6.517
flat angles C4'-P-C4' energy: -4.157
flat angles P-C4'-P energy: -4.516
tors. eta vs tors. theta energy: -8.304
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 71
Temperature: 1.300000
Total energy: -96.317485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.317485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.330716 (E_RNA)
where:
Base-Base interactions energy: -63.243
where: short stacking energy: -20.496
Base-Backbone interact. energy: -0.061
local terms energy: -33.026312
where:
bonds (distance) C4'-P energy: -7.082
bonds (distance) P-C4' energy: -7.072
flat angles C4'-P-C4' energy: -7.342
flat angles P-C4'-P energy: -5.372
tors. eta vs tors. theta energy: -6.157
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -88.181183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.181183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.257007 (E_RNA)
where:
Base-Base interactions energy: -60.248
where: short stacking energy: -24.571
Base-Backbone interact. energy: -0.196
local terms energy: -27.812762
where:
bonds (distance) C4'-P energy: -6.006
bonds (distance) P-C4' energy: -4.328
flat angles C4'-P-C4' energy: -8.125
flat angles P-C4'-P energy: -5.778
tors. eta vs tors. theta energy: -3.576
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -108.535962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.535962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.608222 (E_RNA)
where:
Base-Base interactions energy: -71.103
where: short stacking energy: -28.576
Base-Backbone interact. energy: -2.136
local terms energy: -35.368754
where:
bonds (distance) C4'-P energy: -8.192
bonds (distance) P-C4' energy: -9.069
flat angles C4'-P-C4' energy: -6.177
flat angles P-C4'-P energy: -3.209
tors. eta vs tors. theta energy: -8.722
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 72
Temperature: 0.950000
Total energy: -103.507134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.507134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.606219 (E_RNA)
where:
Base-Base interactions energy: -63.277
where: short stacking energy: -24.720
Base-Backbone interact. energy: -0.584
local terms energy: -39.745209
where:
bonds (distance) C4'-P energy: -8.706
bonds (distance) P-C4' energy: -8.643
flat angles C4'-P-C4' energy: -8.981
flat angles P-C4'-P energy: -6.917
tors. eta vs tors. theta energy: -6.498
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 72
Temperature: 1.000000
Total energy: -105.066369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.066369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.066369 (E_RNA)
where:
Base-Base interactions energy: -69.932
where: short stacking energy: -29.419
Base-Backbone interact. energy: -0.951
local terms energy: -34.183305
where:
bonds (distance) C4'-P energy: -8.175
bonds (distance) P-C4' energy: -8.143
flat angles C4'-P-C4' energy: -5.872
flat angles P-C4'-P energy: -4.841
tors. eta vs tors. theta energy: -7.152
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -107.196896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.196896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.224332 (E_RNA)
where:
Base-Base interactions energy: -71.997
where: short stacking energy: -30.652
Base-Backbone interact. energy: -0.810
local terms energy: -34.418068
where:
bonds (distance) C4'-P energy: -7.754
bonds (distance) P-C4' energy: -8.164
flat angles C4'-P-C4' energy: -6.444
flat angles P-C4'-P energy: -6.774
tors. eta vs tors. theta energy: -5.281
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 72
Temperature: 1.100000
Total energy: -100.682305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.682305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.682305 (E_RNA)
where:
Base-Base interactions energy: -69.137
where: short stacking energy: -29.454
Base-Backbone interact. energy: -0.043
local terms energy: -31.502970
where:
bonds (distance) C4'-P energy: -8.325
bonds (distance) P-C4' energy: -6.585
flat angles C4'-P-C4' energy: -6.246
flat angles P-C4'-P energy: -3.304
tors. eta vs tors. theta energy: -7.044
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 72
Temperature: 1.150000
Total energy: -100.411889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.411889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.635286 (E_RNA)
where:
Base-Base interactions energy: -67.601
where: short stacking energy: -26.559
Base-Backbone interact. energy: 0.098
local terms energy: -33.132501
where:
bonds (distance) C4'-P energy: -5.782
bonds (distance) P-C4' energy: -7.600
flat angles C4'-P-C4' energy: -8.374
flat angles P-C4'-P energy: -3.950
tors. eta vs tors. theta energy: -7.426
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 72
Temperature: 1.200000
Total energy: -99.489902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.489902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.509897 (E_RNA)
where:
Base-Base interactions energy: -68.084
where: short stacking energy: -28.123
Base-Backbone interact. energy: -1.868
local terms energy: -29.557918
where:
bonds (distance) C4'-P energy: -3.605
bonds (distance) P-C4' energy: -7.115
flat angles C4'-P-C4' energy: -4.927
flat angles P-C4'-P energy: -6.769
tors. eta vs tors. theta energy: -7.143
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 72
Temperature: 1.250000
Total energy: -91.376180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.376180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.602870 (E_RNA)
where:
Base-Base interactions energy: -56.182
where: short stacking energy: -23.122
Base-Backbone interact. energy: -0.618
local terms energy: -34.803668
where:
bonds (distance) C4'-P energy: -7.265
bonds (distance) P-C4' energy: -7.957
flat angles C4'-P-C4' energy: -7.841
flat angles P-C4'-P energy: -4.606
tors. eta vs tors. theta energy: -7.135
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 72
Temperature: 1.300000
Total energy: -90.289934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.289934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.420909 (E_RNA)
where:
Base-Base interactions energy: -60.271
where: short stacking energy: -22.070
Base-Backbone interact. energy: -0.186
local terms energy: -29.964457
where:
bonds (distance) C4'-P energy: -5.883
bonds (distance) P-C4' energy: -9.338
flat angles C4'-P-C4' energy: -6.303
flat angles P-C4'-P energy: -4.333
tors. eta vs tors. theta energy: -4.108
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -96.188140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.188140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.209104 (E_RNA)
where:
Base-Base interactions energy: -65.360
where: short stacking energy: -23.778
Base-Backbone interact. energy: -0.063
local terms energy: -30.785842
where:
bonds (distance) C4'-P energy: -5.357
bonds (distance) P-C4' energy: -4.941
flat angles C4'-P-C4' energy: -6.765
flat angles P-C4'-P energy: -5.181
tors. eta vs tors. theta energy: -8.541
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -109.722479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.722479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.754467 (E_RNA)
where:
Base-Base interactions energy: -70.719
where: short stacking energy: -26.929
Base-Backbone interact. energy: -0.001
local terms energy: -39.034125
where:
bonds (distance) C4'-P energy: -8.619
bonds (distance) P-C4' energy: -7.975
flat angles C4'-P-C4' energy: -6.397
flat angles P-C4'-P energy: -7.314
tors. eta vs tors. theta energy: -8.730
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 73
Temperature: 0.950000
Total energy: -104.257379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.257379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.257379 (E_RNA)
where:
Base-Base interactions energy: -71.704
where: short stacking energy: -31.602
Base-Backbone interact. energy: -0.666
local terms energy: -31.887112
where:
bonds (distance) C4'-P energy: -5.394
bonds (distance) P-C4' energy: -7.815
flat angles C4'-P-C4' energy: -7.691
flat angles P-C4'-P energy: -4.573
tors. eta vs tors. theta energy: -6.414
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 73
Temperature: 1.000000
Total energy: -105.316822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.316822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.513846 (E_RNA)
where:
Base-Base interactions energy: -68.482
where: short stacking energy: -28.591
Base-Backbone interact. energy: -1.854
local terms energy: -35.177710
where:
bonds (distance) C4'-P energy: -8.520
bonds (distance) P-C4' energy: -5.836
flat angles C4'-P-C4' energy: -5.767
flat angles P-C4'-P energy: -5.855
tors. eta vs tors. theta energy: -9.201
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 73
Temperature: 1.050000
Total energy: -105.780878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.780878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.795897 (E_RNA)
where:
Base-Base interactions energy: -69.705
where: short stacking energy: -27.445
Base-Backbone interact. energy: -0.073
local terms energy: -36.018232
where:
bonds (distance) C4'-P energy: -6.843
bonds (distance) P-C4' energy: -7.524
flat angles C4'-P-C4' energy: -6.845
flat angles P-C4'-P energy: -6.003
tors. eta vs tors. theta energy: -8.803
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 73
Temperature: 1.100000
Total energy: -100.967987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.967987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.980287 (E_RNA)
where:
Base-Base interactions energy: -68.370
where: short stacking energy: -26.292
Base-Backbone interact. energy: -0.096
local terms energy: -32.514102
where:
bonds (distance) C4'-P energy: -7.560
bonds (distance) P-C4' energy: -8.171
flat angles C4'-P-C4' energy: -7.832
flat angles P-C4'-P energy: -3.617
tors. eta vs tors. theta energy: -5.334
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 73
Temperature: 1.150000
Total energy: -103.410818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.410818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.410818 (E_RNA)
where:
Base-Base interactions energy: -65.928
where: short stacking energy: -28.448
Base-Backbone interact. energy: -1.724
local terms energy: -35.758084
where:
bonds (distance) C4'-P energy: -6.488
bonds (distance) P-C4' energy: -8.662
flat angles C4'-P-C4' energy: -6.724
flat angles P-C4'-P energy: -6.179
tors. eta vs tors. theta energy: -7.706
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 73
Temperature: 1.200000
Total energy: -96.061590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.061590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.061590 (E_RNA)
where:
Base-Base interactions energy: -62.354
where: short stacking energy: -27.711
Base-Backbone interact. energy: -0.945
local terms energy: -32.761936
where:
bonds (distance) C4'-P energy: -7.977
bonds (distance) P-C4' energy: -8.544
flat angles C4'-P-C4' energy: -3.457
flat angles P-C4'-P energy: -4.140
tors. eta vs tors. theta energy: -8.645
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 73
Temperature: 1.250000
Total energy: -86.531370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.531370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.531903 (E_RNA)
where:
Base-Base interactions energy: -56.185
where: short stacking energy: -22.633
Base-Backbone interact. energy: -0.023
local terms energy: -30.323953
where:
bonds (distance) C4'-P energy: -5.892
bonds (distance) P-C4' energy: -7.975
flat angles C4'-P-C4' energy: -5.965
flat angles P-C4'-P energy: -6.021
tors. eta vs tors. theta energy: -4.472
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 73
Temperature: 1.300000
Total energy: -86.599955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.599955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.609719 (E_RNA)
where:
Base-Base interactions energy: -54.030
where: short stacking energy: -23.992
Base-Backbone interact. energy: -0.391
local terms energy: -32.188843
where:
bonds (distance) C4'-P energy: -7.480
bonds (distance) P-C4' energy: -7.882
flat angles C4'-P-C4' energy: -6.509
flat angles P-C4'-P energy: -6.752
tors. eta vs tors. theta energy: -3.566
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -95.890115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.890115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.890115 (E_RNA)
where:
Base-Base interactions energy: -66.313
where: short stacking energy: -23.503
Base-Backbone interact. energy: -0.077
local terms energy: -29.499653
where:
bonds (distance) C4'-P energy: -8.805
bonds (distance) P-C4' energy: -7.192
flat angles C4'-P-C4' energy: -5.056
flat angles P-C4'-P energy: -1.152
tors. eta vs tors. theta energy: -7.295
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -107.322541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.322541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.338793 (E_RNA)
where:
Base-Base interactions energy: -72.296
where: short stacking energy: -29.917
Base-Backbone interact. energy: -0.000
local terms energy: -35.042381
where:
bonds (distance) C4'-P energy: -7.514
bonds (distance) P-C4' energy: -8.020
flat angles C4'-P-C4' energy: -6.265
flat angles P-C4'-P energy: -5.844
tors. eta vs tors. theta energy: -7.399
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 74
Temperature: 0.950000
Total energy: -106.221447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.221447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.268213 (E_RNA)
where:
Base-Base interactions energy: -70.428
where: short stacking energy: -30.113
Base-Backbone interact. energy: -1.192
local terms energy: -34.648724
where:
bonds (distance) C4'-P energy: -5.978
bonds (distance) P-C4' energy: -7.309
flat angles C4'-P-C4' energy: -7.621
flat angles P-C4'-P energy: -5.578
tors. eta vs tors. theta energy: -8.163
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 74
Temperature: 1.000000
Total energy: -109.427508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.427508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.427508 (E_RNA)
where:
Base-Base interactions energy: -68.663
where: short stacking energy: -29.316
Base-Backbone interact. energy: -1.005
local terms energy: -39.759051
where:
bonds (distance) C4'-P energy: -9.393
bonds (distance) P-C4' energy: -8.312
flat angles C4'-P-C4' energy: -8.136
flat angles P-C4'-P energy: -6.388
tors. eta vs tors. theta energy: -7.531
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 74
Temperature: 1.050000
Total energy: -104.648682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.648682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.648768 (E_RNA)
where:
Base-Base interactions energy: -68.815
where: short stacking energy: -27.210
Base-Backbone interact. energy: -0.656
local terms energy: -35.177987
where:
bonds (distance) C4'-P energy: -7.862
bonds (distance) P-C4' energy: -8.833
flat angles C4'-P-C4' energy: -8.826
flat angles P-C4'-P energy: -2.312
tors. eta vs tors. theta energy: -7.345
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 74
Temperature: 1.100000
Total energy: -100.778252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.778252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.829687 (E_RNA)
where:
Base-Base interactions energy: -62.989
where: short stacking energy: -23.625
Base-Backbone interact. energy: -0.126
local terms energy: -37.714517
where:
bonds (distance) C4'-P energy: -8.192
bonds (distance) P-C4' energy: -9.109
flat angles C4'-P-C4' energy: -7.704
flat angles P-C4'-P energy: -4.166
tors. eta vs tors. theta energy: -8.544
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 74
Temperature: 1.150000
Total energy: -96.374788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.374788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.388225 (E_RNA)
where:
Base-Base interactions energy: -63.787
where: short stacking energy: -23.815
Base-Backbone interact. energy: -0.018
local terms energy: -32.582360
where:
bonds (distance) C4'-P energy: -5.936
bonds (distance) P-C4' energy: -7.780
flat angles C4'-P-C4' energy: -8.393
flat angles P-C4'-P energy: -6.412
tors. eta vs tors. theta energy: -4.061
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 74
Temperature: 1.200000
Total energy: -92.997428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.997428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.831007 (E_RNA)
where:
Base-Base interactions energy: -61.511
where: short stacking energy: -23.954
Base-Backbone interact. energy: -0.284
local terms energy: -32.035943
where:
bonds (distance) C4'-P energy: -7.369
bonds (distance) P-C4' energy: -5.268
flat angles C4'-P-C4' energy: -7.358
flat angles P-C4'-P energy: -6.017
tors. eta vs tors. theta energy: -6.024
Dist. restrs. and SS energy: 0.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 74
Temperature: 1.250000
Total energy: -97.057091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.057091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.063325 (E_RNA)
where:
Base-Base interactions energy: -63.305
where: short stacking energy: -26.422
Base-Backbone interact. energy: -0.000
local terms energy: -33.758448
where:
bonds (distance) C4'-P energy: -8.689
bonds (distance) P-C4' energy: -7.787
flat angles C4'-P-C4' energy: -6.844
flat angles P-C4'-P energy: -2.928
tors. eta vs tors. theta energy: -7.510
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 74
Temperature: 1.300000
Total energy: -56.891448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -56.891448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -58.760858 (E_RNA)
where:
Base-Base interactions energy: -34.080
where: short stacking energy: -22.261
Base-Backbone interact. energy: -0.101
local terms energy: -24.580049
where:
bonds (distance) C4'-P energy: -1.179
bonds (distance) P-C4' energy: -7.097
flat angles C4'-P-C4' energy: -6.401
flat angles P-C4'-P energy: -5.015
tors. eta vs tors. theta energy: -4.889
Dist. restrs. and SS energy: 1.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -87.359072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.359072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.452838 (E_RNA)
where:
Base-Base interactions energy: -64.123
where: short stacking energy: -27.944
Base-Backbone interact. energy: -0.002
local terms energy: -23.328569
where:
bonds (distance) C4'-P energy: -3.610
bonds (distance) P-C4' energy: -6.051
flat angles C4'-P-C4' energy: -4.620
flat angles P-C4'-P energy: -5.144
tors. eta vs tors. theta energy: -3.904
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -103.083055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.083055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.083055 (E_RNA)
where:
Base-Base interactions energy: -64.593
where: short stacking energy: -24.432
Base-Backbone interact. energy: -0.296
local terms energy: -38.193972
where:
bonds (distance) C4'-P energy: -7.107
bonds (distance) P-C4' energy: -7.266
flat angles C4'-P-C4' energy: -8.975
flat angles P-C4'-P energy: -7.838
tors. eta vs tors. theta energy: -7.008
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 75
Temperature: 0.950000
Total energy: -106.501947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.501947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.501947 (E_RNA)
where:
Base-Base interactions energy: -69.676
where: short stacking energy: -27.035
Base-Backbone interact. energy: -1.396
local terms energy: -35.430445
where:
bonds (distance) C4'-P energy: -6.007
bonds (distance) P-C4' energy: -7.244
flat angles C4'-P-C4' energy: -9.506
flat angles P-C4'-P energy: -5.327
tors. eta vs tors. theta energy: -7.347
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 75
Temperature: 1.000000
Total energy: -102.469502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.469502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.557522 (E_RNA)
where:
Base-Base interactions energy: -64.319
where: short stacking energy: -27.205
Base-Backbone interact. energy: -0.027
local terms energy: -38.211354
where:
bonds (distance) C4'-P energy: -7.774
bonds (distance) P-C4' energy: -8.143
flat angles C4'-P-C4' energy: -8.574
flat angles P-C4'-P energy: -6.557
tors. eta vs tors. theta energy: -7.164
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 75
Temperature: 1.050000
Total energy: -99.435185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.435185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.441877 (E_RNA)
where:
Base-Base interactions energy: -68.164
where: short stacking energy: -28.418
Base-Backbone interact. energy: 0.539
local terms energy: -31.817042
where:
bonds (distance) C4'-P energy: -8.175
bonds (distance) P-C4' energy: -7.094
flat angles C4'-P-C4' energy: -5.250
flat angles P-C4'-P energy: -2.601
tors. eta vs tors. theta energy: -8.697
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 75
Temperature: 1.100000
Total energy: -100.131183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.131183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.131183 (E_RNA)
where:
Base-Base interactions energy: -67.917
where: short stacking energy: -28.775
Base-Backbone interact. energy: -0.000
local terms energy: -32.213767
where:
bonds (distance) C4'-P energy: -4.707
bonds (distance) P-C4' energy: -8.668
flat angles C4'-P-C4' energy: -7.350
flat angles P-C4'-P energy: -4.005
tors. eta vs tors. theta energy: -7.483
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 75
Temperature: 1.150000
Total energy: -100.060723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.060723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.063315 (E_RNA)
where:
Base-Base interactions energy: -65.848
where: short stacking energy: -27.098
Base-Backbone interact. energy: -1.932
local terms energy: -32.283498
where:
bonds (distance) C4'-P energy: -8.325
bonds (distance) P-C4' energy: -5.239
flat angles C4'-P-C4' energy: -6.851
flat angles P-C4'-P energy: -5.874
tors. eta vs tors. theta energy: -5.995
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 75
Temperature: 1.200000
Total energy: -92.022641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.022641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.068308 (E_RNA)
where:
Base-Base interactions energy: -60.211
where: short stacking energy: -22.476
Base-Backbone interact. energy: -0.030
local terms energy: -31.827768
where:
bonds (distance) C4'-P energy: -6.718
bonds (distance) P-C4' energy: -7.587
flat angles C4'-P-C4' energy: -7.871
flat angles P-C4'-P energy: -6.028
tors. eta vs tors. theta energy: -3.623
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 75
Temperature: 1.250000
Total energy: -93.741324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.741324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.741324 (E_RNA)
where:
Base-Base interactions energy: -60.695
where: short stacking energy: -26.109
Base-Backbone interact. energy: -0.072
local terms energy: -32.974433
where:
bonds (distance) C4'-P energy: -6.971
bonds (distance) P-C4' energy: -8.253
flat angles C4'-P-C4' energy: -7.796
flat angles P-C4'-P energy: -1.139
tors. eta vs tors. theta energy: -8.816
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 75
Temperature: 1.300000
Total energy: -73.054585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -73.054585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -73.751621 (E_RNA)
where:
Base-Base interactions energy: -42.680
where: short stacking energy: -23.384
Base-Backbone interact. energy: -0.013
local terms energy: -31.057853
where:
bonds (distance) C4'-P energy: -7.356
bonds (distance) P-C4' energy: -6.671
flat angles C4'-P-C4' energy: -6.030
flat angles P-C4'-P energy: -5.227
tors. eta vs tors. theta energy: -5.774
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -98.446700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.446700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.455843 (E_RNA)
where:
Base-Base interactions energy: -65.764
where: short stacking energy: -30.165
Base-Backbone interact. energy: -0.320
local terms energy: -32.371965
where:
bonds (distance) C4'-P energy: -4.533
bonds (distance) P-C4' energy: -7.321
flat angles C4'-P-C4' energy: -8.743
flat angles P-C4'-P energy: -5.581
tors. eta vs tors. theta energy: -6.194
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -110.642370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.642370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.819024 (E_RNA)
where:
Base-Base interactions energy: -70.488
where: short stacking energy: -29.257
Base-Backbone interact. energy: -0.001
local terms energy: -40.329835
where:
bonds (distance) C4'-P energy: -8.325
bonds (distance) P-C4' energy: -9.066
flat angles C4'-P-C4' energy: -9.622
flat angles P-C4'-P energy: -5.936
tors. eta vs tors. theta energy: -7.380
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 76
Temperature: 0.950000
Total energy: -106.671715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.671715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.700506 (E_RNA)
where:
Base-Base interactions energy: -68.822
where: short stacking energy: -27.478
Base-Backbone interact. energy: -0.002
local terms energy: -37.876329
where:
bonds (distance) C4'-P energy: -6.256
bonds (distance) P-C4' energy: -8.894
flat angles C4'-P-C4' energy: -8.503
flat angles P-C4'-P energy: -5.397
tors. eta vs tors. theta energy: -8.827
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 76
Temperature: 1.000000
Total energy: -105.848931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.848931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.885484 (E_RNA)
where:
Base-Base interactions energy: -72.736
where: short stacking energy: -30.798
Base-Backbone interact. energy: -1.537
local terms energy: -31.612826
where:
bonds (distance) C4'-P energy: -3.709
bonds (distance) P-C4' energy: -8.041
flat angles C4'-P-C4' energy: -8.721
flat angles P-C4'-P energy: -4.345
tors. eta vs tors. theta energy: -6.797
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 76
Temperature: 1.050000
Total energy: -102.140229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.140229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.244725 (E_RNA)
where:
Base-Base interactions energy: -64.740
where: short stacking energy: -25.094
Base-Backbone interact. energy: -0.075
local terms energy: -37.428958
where:
bonds (distance) C4'-P energy: -7.854
bonds (distance) P-C4' energy: -9.094
flat angles C4'-P-C4' energy: -5.246
flat angles P-C4'-P energy: -6.696
tors. eta vs tors. theta energy: -8.539
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 76
Temperature: 1.100000
Total energy: -103.545623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.545623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.576105 (E_RNA)
where:
Base-Base interactions energy: -66.853
where: short stacking energy: -24.630
Base-Backbone interact. energy: -1.619
local terms energy: -35.103609
where:
bonds (distance) C4'-P energy: -8.002
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -5.534
flat angles P-C4'-P energy: -3.943
tors. eta vs tors. theta energy: -8.537
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -102.058870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.058870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.075942 (E_RNA)
where:
Base-Base interactions energy: -68.222
where: short stacking energy: -28.401
Base-Backbone interact. energy: -0.025
local terms energy: -33.828952
where:
bonds (distance) C4'-P energy: -7.671
bonds (distance) P-C4' energy: -8.186
flat angles C4'-P-C4' energy: -7.104
flat angles P-C4'-P energy: -3.150
tors. eta vs tors. theta energy: -7.719
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 76
Temperature: 1.200000
Total energy: -97.185111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.185111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.227671 (E_RNA)
where:
Base-Base interactions energy: -65.294
where: short stacking energy: -23.215
Base-Backbone interact. energy: -0.064
local terms energy: -31.869764
where:
bonds (distance) C4'-P energy: -9.020
bonds (distance) P-C4' energy: -7.435
flat angles C4'-P-C4' energy: -5.198
flat angles P-C4'-P energy: -3.661
tors. eta vs tors. theta energy: -6.555
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 76
Temperature: 1.250000
Total energy: -91.100748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.100748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.621348 (E_RNA)
where:
Base-Base interactions energy: -61.874
where: short stacking energy: -24.727
Base-Backbone interact. energy: -0.163
local terms energy: -29.583712
where:
bonds (distance) C4'-P energy: -7.670
bonds (distance) P-C4' energy: -9.327
flat angles C4'-P-C4' energy: -4.487
flat angles P-C4'-P energy: -2.775
tors. eta vs tors. theta energy: -5.325
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 76
Temperature: 1.300000
Total energy: -96.293255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.293255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.469429 (E_RNA)
where:
Base-Base interactions energy: -61.888
where: short stacking energy: -24.857
Base-Backbone interact. energy: -1.308
local terms energy: -33.273528
where:
bonds (distance) C4'-P energy: -7.307
bonds (distance) P-C4' energy: -7.270
flat angles C4'-P-C4' energy: -6.291
flat angles P-C4'-P energy: -4.228
tors. eta vs tors. theta energy: -8.177
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -99.447754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.447754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.451202 (E_RNA)
where:
Base-Base interactions energy: -69.312
where: short stacking energy: -25.323
Base-Backbone interact. energy: -0.059
local terms energy: -30.079970
where:
bonds (distance) C4'-P energy: -3.630
bonds (distance) P-C4' energy: -7.950
flat angles C4'-P-C4' energy: -5.862
flat angles P-C4'-P energy: -4.166
tors. eta vs tors. theta energy: -8.471
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -108.357970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.357970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.357970 (E_RNA)
where:
Base-Base interactions energy: -72.086
where: short stacking energy: -29.491
Base-Backbone interact. energy: -0.001
local terms energy: -36.270691
where:
bonds (distance) C4'-P energy: -6.492
bonds (distance) P-C4' energy: -7.917
flat angles C4'-P-C4' energy: -8.727
flat angles P-C4'-P energy: -5.829
tors. eta vs tors. theta energy: -7.306
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 77
Temperature: 0.950000
Total energy: -105.827366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.827366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.827366 (E_RNA)
where:
Base-Base interactions energy: -73.721
where: short stacking energy: -28.987
Base-Backbone interact. energy: -0.670
local terms energy: -31.436203
where:
bonds (distance) C4'-P energy: -7.390
bonds (distance) P-C4' energy: -5.579
flat angles C4'-P-C4' energy: -6.916
flat angles P-C4'-P energy: -3.593
tors. eta vs tors. theta energy: -7.958
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 77
Temperature: 1.000000
Total energy: -103.027920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.027920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.027920 (E_RNA)
where:
Base-Base interactions energy: -69.175
where: short stacking energy: -28.025
Base-Backbone interact. energy: -0.056
local terms energy: -33.796799
where:
bonds (distance) C4'-P energy: -7.916
bonds (distance) P-C4' energy: -8.796
flat angles C4'-P-C4' energy: -6.039
flat angles P-C4'-P energy: -3.095
tors. eta vs tors. theta energy: -7.952
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 77
Temperature: 1.050000
Total energy: -103.327440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.327440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.449587 (E_RNA)
where:
Base-Base interactions energy: -69.691
where: short stacking energy: -30.396
Base-Backbone interact. energy: 0.657
local terms energy: -34.415054
where:
bonds (distance) C4'-P energy: -7.580
bonds (distance) P-C4' energy: -6.705
flat angles C4'-P-C4' energy: -6.589
flat angles P-C4'-P energy: -5.493
tors. eta vs tors. theta energy: -8.048
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 77
Temperature: 1.100000
Total energy: -104.186589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.186589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.244202 (E_RNA)
where:
Base-Base interactions energy: -72.154
where: short stacking energy: -29.689
Base-Backbone interact. energy: 0.297
local terms energy: -32.387798
where:
bonds (distance) C4'-P energy: -5.796
bonds (distance) P-C4' energy: -8.333
flat angles C4'-P-C4' energy: -6.884
flat angles P-C4'-P energy: -5.315
tors. eta vs tors. theta energy: -6.060
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 77
Temperature: 1.150000
Total energy: -99.687479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.687479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.712178 (E_RNA)
where:
Base-Base interactions energy: -66.872
where: short stacking energy: -27.608
Base-Backbone interact. energy: -0.005
local terms energy: -32.835376
where:
bonds (distance) C4'-P energy: -6.123
bonds (distance) P-C4' energy: -4.975
flat angles C4'-P-C4' energy: -7.654
flat angles P-C4'-P energy: -5.207
tors. eta vs tors. theta energy: -8.876
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 77
Temperature: 1.200000
Total energy: -100.147149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.147149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.155500 (E_RNA)
where:
Base-Base interactions energy: -63.031
where: short stacking energy: -28.920
Base-Backbone interact. energy: -1.652
local terms energy: -35.472337
where:
bonds (distance) C4'-P energy: -7.082
bonds (distance) P-C4' energy: -7.431
flat angles C4'-P-C4' energy: -8.550
flat angles P-C4'-P energy: -4.927
tors. eta vs tors. theta energy: -7.482
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 77
Temperature: 1.250000
Total energy: -90.662992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.662992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.788890 (E_RNA)
where:
Base-Base interactions energy: -57.152
where: short stacking energy: -23.467
Base-Backbone interact. energy: -0.003
local terms energy: -33.634755
where:
bonds (distance) C4'-P energy: -6.673
bonds (distance) P-C4' energy: -8.253
flat angles C4'-P-C4' energy: -7.546
flat angles P-C4'-P energy: -5.439
tors. eta vs tors. theta energy: -5.724
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 77
Temperature: 1.300000
Total energy: -94.797687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.797687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.867412 (E_RNA)
where:
Base-Base interactions energy: -62.238
where: short stacking energy: -24.752
Base-Backbone interact. energy: -0.100
local terms energy: -32.529885
where:
bonds (distance) C4'-P energy: -7.485
bonds (distance) P-C4' energy: -7.112
flat angles C4'-P-C4' energy: -6.718
flat angles P-C4'-P energy: -5.809
tors. eta vs tors. theta energy: -5.406
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -82.989752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -82.989752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -83.081027 (E_RNA)
where:
Base-Base interactions energy: -52.657
where: short stacking energy: -18.020
Base-Backbone interact. energy: -0.672
local terms energy: -29.751869
where:
bonds (distance) C4'-P energy: -6.885
bonds (distance) P-C4' energy: -7.312
flat angles C4'-P-C4' energy: -7.154
flat angles P-C4'-P energy: -5.112
tors. eta vs tors. theta energy: -3.290
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -111.566969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.566969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.587831 (E_RNA)
where:
Base-Base interactions energy: -70.394
where: short stacking energy: -30.933
Base-Backbone interact. energy: -1.343
local terms energy: -39.851225
where:
bonds (distance) C4'-P energy: -8.209
bonds (distance) P-C4' energy: -8.805
flat angles C4'-P-C4' energy: -7.587
flat angles P-C4'-P energy: -5.500
tors. eta vs tors. theta energy: -9.749
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 78
Temperature: 0.950000
Total energy: -108.635236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.635236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.717162 (E_RNA)
where:
Base-Base interactions energy: -73.539
where: short stacking energy: -33.420
Base-Backbone interact. energy: -0.455
local terms energy: -34.723869
where:
bonds (distance) C4'-P energy: -7.746
bonds (distance) P-C4' energy: -8.887
flat angles C4'-P-C4' energy: -7.054
flat angles P-C4'-P energy: -4.149
tors. eta vs tors. theta energy: -6.889
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 78
Temperature: 1.000000
Total energy: -108.455706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.455706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.546292 (E_RNA)
where:
Base-Base interactions energy: -72.214
where: short stacking energy: -31.702
Base-Backbone interact. energy: -0.000
local terms energy: -36.331779
where:
bonds (distance) C4'-P energy: -7.493
bonds (distance) P-C4' energy: -9.581
flat angles C4'-P-C4' energy: -5.770
flat angles P-C4'-P energy: -4.754
tors. eta vs tors. theta energy: -8.733
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 78
Temperature: 1.050000
Total energy: -103.868849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.868849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.126698 (E_RNA)
where:
Base-Base interactions energy: -68.549
where: short stacking energy: -29.370
Base-Backbone interact. energy: -0.041
local terms energy: -35.537329
where:
bonds (distance) C4'-P energy: -7.116
bonds (distance) P-C4' energy: -8.013
flat angles C4'-P-C4' energy: -8.379
flat angles P-C4'-P energy: -3.547
tors. eta vs tors. theta energy: -8.482
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 78
Temperature: 1.100000
Total energy: -100.892192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.892192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.951542 (E_RNA)
where:
Base-Base interactions energy: -64.080
where: short stacking energy: -27.364
Base-Backbone interact. energy: -0.497
local terms energy: -36.374784
where:
bonds (distance) C4'-P energy: -7.828
bonds (distance) P-C4' energy: -7.569
flat angles C4'-P-C4' energy: -8.179
flat angles P-C4'-P energy: -5.880
tors. eta vs tors. theta energy: -6.918
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 78
Temperature: 1.150000
Total energy: -98.630582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.630582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.003770 (E_RNA)
where:
Base-Base interactions energy: -63.183
where: short stacking energy: -26.989
Base-Backbone interact. energy: -0.937
local terms energy: -34.883282
where:
bonds (distance) C4'-P energy: -8.156
bonds (distance) P-C4' energy: -6.603
flat angles C4'-P-C4' energy: -6.158
flat angles P-C4'-P energy: -5.680
tors. eta vs tors. theta energy: -8.287
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 78
Temperature: 1.200000
Total energy: -97.795357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.795357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.795357 (E_RNA)
where:
Base-Base interactions energy: -68.137
where: short stacking energy: -27.758
Base-Backbone interact. energy: -0.075
local terms energy: -29.583170
where:
bonds (distance) C4'-P energy: -6.267
bonds (distance) P-C4' energy: -6.621
flat angles C4'-P-C4' energy: -6.522
flat angles P-C4'-P energy: -3.208
tors. eta vs tors. theta energy: -6.964
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 78
Temperature: 1.250000
Total energy: -86.305537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.305537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.305537 (E_RNA)
where:
Base-Base interactions energy: -59.867
where: short stacking energy: -23.102
Base-Backbone interact. energy: -0.017
local terms energy: -26.421012
where:
bonds (distance) C4'-P energy: -8.085
bonds (distance) P-C4' energy: -6.505
flat angles C4'-P-C4' energy: -7.295
flat angles P-C4'-P energy: -2.206
tors. eta vs tors. theta energy: -2.329
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 78
Temperature: 1.300000
Total energy: -96.828971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.828971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.847463 (E_RNA)
where:
Base-Base interactions energy: -65.442
where: short stacking energy: -27.716
Base-Backbone interact. energy: -0.548
local terms energy: -30.857287
where:
bonds (distance) C4'-P energy: -8.184
bonds (distance) P-C4' energy: -5.203
flat angles C4'-P-C4' energy: -7.559
flat angles P-C4'-P energy: -3.288
tors. eta vs tors. theta energy: -6.624
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -95.536077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.536077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.579568 (E_RNA)
where:
Base-Base interactions energy: -63.730
where: short stacking energy: -26.785
Base-Backbone interact. energy: -0.308
local terms energy: -31.541247
where:
bonds (distance) C4'-P energy: -5.392
bonds (distance) P-C4' energy: -5.970
flat angles C4'-P-C4' energy: -8.534
flat angles P-C4'-P energy: -2.634
tors. eta vs tors. theta energy: -9.011
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -108.963544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.963544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.963544 (E_RNA)
where:
Base-Base interactions energy: -70.913
where: short stacking energy: -30.321
Base-Backbone interact. energy: -1.504
local terms energy: -36.546804
where:
bonds (distance) C4'-P energy: -7.294
bonds (distance) P-C4' energy: -8.555
flat angles C4'-P-C4' energy: -7.142
flat angles P-C4'-P energy: -5.825
tors. eta vs tors. theta energy: -7.731
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 79
Temperature: 0.950000
Total energy: -108.506482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.506482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.506482 (E_RNA)
where:
Base-Base interactions energy: -72.797
where: short stacking energy: -32.102
Base-Backbone interact. energy: -1.264
local terms energy: -34.445954
where:
bonds (distance) C4'-P energy: -8.085
bonds (distance) P-C4' energy: -6.808
flat angles C4'-P-C4' energy: -6.290
flat angles P-C4'-P energy: -5.154
tors. eta vs tors. theta energy: -8.108
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 79
Temperature: 1.000000
Total energy: -106.899839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.899839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.909907 (E_RNA)
where:
Base-Base interactions energy: -70.849
where: short stacking energy: -30.397
Base-Backbone interact. energy: -0.536
local terms energy: -35.524690
where:
bonds (distance) C4'-P energy: -8.342
bonds (distance) P-C4' energy: -8.330
flat angles C4'-P-C4' energy: -7.256
flat angles P-C4'-P energy: -2.934
tors. eta vs tors. theta energy: -8.663
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 79
Temperature: 1.050000
Total energy: -102.938341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.938341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.022125 (E_RNA)
where:
Base-Base interactions energy: -67.296
where: short stacking energy: -24.532
Base-Backbone interact. energy: -0.037
local terms energy: -35.688211
where:
bonds (distance) C4'-P energy: -7.560
bonds (distance) P-C4' energy: -8.879
flat angles C4'-P-C4' energy: -7.748
flat angles P-C4'-P energy: -3.143
tors. eta vs tors. theta energy: -8.359
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 79
Temperature: 1.100000
Total energy: -99.520872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.520872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.520872 (E_RNA)
where:
Base-Base interactions energy: -70.966
where: short stacking energy: -26.938
Base-Backbone interact. energy: 1.088
local terms energy: -29.642470
where:
bonds (distance) C4'-P energy: -7.207
bonds (distance) P-C4' energy: -7.118
flat angles C4'-P-C4' energy: -2.870
flat angles P-C4'-P energy: -5.492
tors. eta vs tors. theta energy: -6.954
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 79
Temperature: 1.150000
Total energy: -96.977636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.977636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.362045 (E_RNA)
where:
Base-Base interactions energy: -61.730
where: short stacking energy: -25.887
Base-Backbone interact. energy: -0.691
local terms energy: -34.940927
where:
bonds (distance) C4'-P energy: -8.040
bonds (distance) P-C4' energy: -8.208
flat angles C4'-P-C4' energy: -5.835
flat angles P-C4'-P energy: -6.645
tors. eta vs tors. theta energy: -6.214
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 79
Temperature: 1.200000
Total energy: -99.748135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.748135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.748135 (E_RNA)
where:
Base-Base interactions energy: -66.030
where: short stacking energy: -24.240
Base-Backbone interact. energy: -0.443
local terms energy: -33.275300
where:
bonds (distance) C4'-P energy: -7.418
bonds (distance) P-C4' energy: -8.379
flat angles C4'-P-C4' energy: -6.246
flat angles P-C4'-P energy: -6.724
tors. eta vs tors. theta energy: -4.508
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 79
Temperature: 1.250000
Total energy: -99.129918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.129918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.151599 (E_RNA)
where:
Base-Base interactions energy: -65.051
where: short stacking energy: -26.525
Base-Backbone interact. energy: -2.046
local terms energy: -32.055301
where:
bonds (distance) C4'-P energy: -7.596
bonds (distance) P-C4' energy: -6.379
flat angles C4'-P-C4' energy: -6.161
flat angles P-C4'-P energy: -5.428
tors. eta vs tors. theta energy: -6.492
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 79
Temperature: 1.300000
Total energy: -93.453788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.453788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.655596 (E_RNA)
where:
Base-Base interactions energy: -68.379
where: short stacking energy: -27.151
Base-Backbone interact. energy: -0.773
local terms energy: -24.504290
where:
bonds (distance) C4'-P energy: -8.404
bonds (distance) P-C4' energy: -8.271
flat angles C4'-P-C4' energy: -7.903
flat angles P-C4'-P energy: 3.125
tors. eta vs tors. theta energy: -3.052
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -90.405339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.405339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.539784 (E_RNA)
where:
Base-Base interactions energy: -56.717
where: short stacking energy: -22.561
Base-Backbone interact. energy: -1.300
local terms energy: -32.522930
where:
bonds (distance) C4'-P energy: -5.150
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -7.267
flat angles P-C4'-P energy: -5.811
tors. eta vs tors. theta energy: -5.208
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -107.709721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.709721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.709721 (E_RNA)
where:
Base-Base interactions energy: -72.840
where: short stacking energy: -30.089
Base-Backbone interact. energy: -0.918
local terms energy: -33.952238
where:
bonds (distance) C4'-P energy: -6.885
bonds (distance) P-C4' energy: -9.324
flat angles C4'-P-C4' energy: -6.213
flat angles P-C4'-P energy: -4.517
tors. eta vs tors. theta energy: -7.014
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 80
Temperature: 0.950000
Total energy: -105.023366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.023366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.059033 (E_RNA)
where:
Base-Base interactions energy: -64.319
where: short stacking energy: -25.592
Base-Backbone interact. energy: -1.132
local terms energy: -39.608388
where:
bonds (distance) C4'-P energy: -8.110
bonds (distance) P-C4' energy: -9.059
flat angles C4'-P-C4' energy: -8.158
flat angles P-C4'-P energy: -6.216
tors. eta vs tors. theta energy: -8.065
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 80
Temperature: 1.000000
Total energy: -95.843862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.843862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.843862 (E_RNA)
where:
Base-Base interactions energy: -61.682
where: short stacking energy: -25.888
Base-Backbone interact. energy: -0.566
local terms energy: -33.595573
where:
bonds (distance) C4'-P energy: -8.283
bonds (distance) P-C4' energy: -8.600
flat angles C4'-P-C4' energy: -8.273
flat angles P-C4'-P energy: -3.633
tors. eta vs tors. theta energy: -4.806
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 80
Temperature: 1.050000
Total energy: -104.943023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.943023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.957774 (E_RNA)
where:
Base-Base interactions energy: -68.955
where: short stacking energy: -25.662
Base-Backbone interact. energy: -0.001
local terms energy: -36.001442
where:
bonds (distance) C4'-P energy: -6.860
bonds (distance) P-C4' energy: -9.131
flat angles C4'-P-C4' energy: -9.130
flat angles P-C4'-P energy: -4.816
tors. eta vs tors. theta energy: -6.065
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 80
Temperature: 1.100000
Total energy: -95.190885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.190885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.521834 (E_RNA)
where:
Base-Base interactions energy: -62.272
where: short stacking energy: -23.987
Base-Backbone interact. energy: -0.000
local terms energy: -33.250153
where:
bonds (distance) C4'-P energy: -5.944
bonds (distance) P-C4' energy: -8.547
flat angles C4'-P-C4' energy: -7.230
flat angles P-C4'-P energy: -5.008
tors. eta vs tors. theta energy: -6.521
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 80
Temperature: 1.150000
Total energy: -99.462749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.462749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.468475 (E_RNA)
where:
Base-Base interactions energy: -60.954
where: short stacking energy: -22.754
Base-Backbone interact. energy: -1.966
local terms energy: -36.548486
where:
bonds (distance) C4'-P energy: -5.049
bonds (distance) P-C4' energy: -8.894
flat angles C4'-P-C4' energy: -8.250
flat angles P-C4'-P energy: -6.744
tors. eta vs tors. theta energy: -7.611
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 80
Temperature: 1.200000
Total energy: -101.927791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.927791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.007290 (E_RNA)
where:
Base-Base interactions energy: -66.102
where: short stacking energy: -27.029
Base-Backbone interact. energy: -0.591
local terms energy: -35.314663
where:
bonds (distance) C4'-P energy: -8.085
bonds (distance) P-C4' energy: -7.674
flat angles C4'-P-C4' energy: -7.529
flat angles P-C4'-P energy: -3.151
tors. eta vs tors. theta energy: -8.875
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -95.810396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.810396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.810396 (E_RNA)
where:
Base-Base interactions energy: -61.168
where: short stacking energy: -28.441
Base-Backbone interact. energy: -0.600
local terms energy: -34.042094
where:
bonds (distance) C4'-P energy: -7.444
bonds (distance) P-C4' energy: -7.223
flat angles C4'-P-C4' energy: -8.187
flat angles P-C4'-P energy: -5.128
tors. eta vs tors. theta energy: -6.059
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 80
Temperature: 1.300000
Total energy: -93.418169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.418169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.422474 (E_RNA)
where:
Base-Base interactions energy: -66.449
where: short stacking energy: -24.805
Base-Backbone interact. energy: -0.270
local terms energy: -26.703110
where:
bonds (distance) C4'-P energy: -6.280
bonds (distance) P-C4' energy: -6.558
flat angles C4'-P-C4' energy: -6.992
flat angles P-C4'-P energy: -4.798
tors. eta vs tors. theta energy: -2.075
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -95.581327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.581327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.628265 (E_RNA)
where:
Base-Base interactions energy: -69.925
where: short stacking energy: -29.798
Base-Backbone interact. energy: -0.001
local terms energy: -25.701457
where:
bonds (distance) C4'-P energy: -5.227
bonds (distance) P-C4' energy: -2.582
flat angles C4'-P-C4' energy: -6.410
flat angles P-C4'-P energy: -4.139
tors. eta vs tors. theta energy: -7.344
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -104.630558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.630558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.630558 (E_RNA)
where:
Base-Base interactions energy: -69.293
where: short stacking energy: -27.217
Base-Backbone interact. energy: -0.826
local terms energy: -34.511792
where:
bonds (distance) C4'-P energy: -7.936
bonds (distance) P-C4' energy: -7.840
flat angles C4'-P-C4' energy: -6.256
flat angles P-C4'-P energy: -5.784
tors. eta vs tors. theta energy: -6.696
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 81
Temperature: 0.950000
Total energy: -104.275003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.275003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.275003 (E_RNA)
where:
Base-Base interactions energy: -69.420
where: short stacking energy: -28.433
Base-Backbone interact. energy: -0.017
local terms energy: -34.838465
where:
bonds (distance) C4'-P energy: -7.960
bonds (distance) P-C4' energy: -6.339
flat angles C4'-P-C4' energy: -7.929
flat angles P-C4'-P energy: -4.831
tors. eta vs tors. theta energy: -7.779
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 81
Temperature: 1.000000
Total energy: -106.053706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.053706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.075499 (E_RNA)
where:
Base-Base interactions energy: -72.367
where: short stacking energy: -27.082
Base-Backbone interact. energy: 0.257
local terms energy: -33.965003
where:
bonds (distance) C4'-P energy: -6.172
bonds (distance) P-C4' energy: -8.637
flat angles C4'-P-C4' energy: -5.527
flat angles P-C4'-P energy: -5.992
tors. eta vs tors. theta energy: -7.637
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 81
Temperature: 1.050000
Total energy: -99.673564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.673564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.723789 (E_RNA)
where:
Base-Base interactions energy: -63.840
where: short stacking energy: -24.454
Base-Backbone interact. energy: -0.458
local terms energy: -35.426316
where:
bonds (distance) C4'-P energy: -7.924
bonds (distance) P-C4' energy: -6.693
flat angles C4'-P-C4' energy: -7.434
flat angles P-C4'-P energy: -5.593
tors. eta vs tors. theta energy: -7.782
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 81
Temperature: 1.100000
Total energy: -103.439932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.439932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.440664 (E_RNA)
where:
Base-Base interactions energy: -73.184
where: short stacking energy: -22.058
Base-Backbone interact. energy: -0.244
local terms energy: -30.011935
where:
bonds (distance) C4'-P energy: -6.400
bonds (distance) P-C4' energy: -8.196
flat angles C4'-P-C4' energy: -7.171
flat angles P-C4'-P energy: -1.684
tors. eta vs tors. theta energy: -6.560
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 81
Temperature: 1.150000
Total energy: -100.055840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.055840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.060090 (E_RNA)
where:
Base-Base interactions energy: -67.698
where: short stacking energy: -25.954
Base-Backbone interact. energy: -0.049
local terms energy: -32.312965
where:
bonds (distance) C4'-P energy: -8.201
bonds (distance) P-C4' energy: -7.302
flat angles C4'-P-C4' energy: -5.321
flat angles P-C4'-P energy: -4.233
tors. eta vs tors. theta energy: -7.257
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 81
Temperature: 1.200000
Total energy: -99.849584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.849584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.849584 (E_RNA)
where:
Base-Base interactions energy: -64.842
where: short stacking energy: -27.610
Base-Backbone interact. energy: -0.006
local terms energy: -35.001425
where:
bonds (distance) C4'-P energy: -5.811
bonds (distance) P-C4' energy: -8.572
flat angles C4'-P-C4' energy: -7.492
flat angles P-C4'-P energy: -4.064
tors. eta vs tors. theta energy: -9.063
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 81
Temperature: 1.250000
Total energy: -94.521145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.521145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.588029 (E_RNA)
where:
Base-Base interactions energy: -62.974
where: short stacking energy: -29.543
Base-Backbone interact. energy: -0.015
local terms energy: -31.599086
where:
bonds (distance) C4'-P energy: -6.346
bonds (distance) P-C4' energy: -7.827
flat angles C4'-P-C4' energy: -6.164
flat angles P-C4'-P energy: -5.046
tors. eta vs tors. theta energy: -6.217
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 81
Temperature: 1.300000
Total energy: -94.367841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.367841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.438527 (E_RNA)
where:
Base-Base interactions energy: -60.646
where: short stacking energy: -21.894
Base-Backbone interact. energy: -0.546
local terms energy: -33.246946
where:
bonds (distance) C4'-P energy: -7.782
bonds (distance) P-C4' energy: -9.056
flat angles C4'-P-C4' energy: -6.428
flat angles P-C4'-P energy: -3.666
tors. eta vs tors. theta energy: -6.314
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -86.488367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.488367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.505886 (E_RNA)
where:
Base-Base interactions energy: -61.479
where: short stacking energy: -21.172
Base-Backbone interact. energy: -0.067
local terms energy: -24.959549
where:
bonds (distance) C4'-P energy: -4.083
bonds (distance) P-C4' energy: -7.079
flat angles C4'-P-C4' energy: -6.727
flat angles P-C4'-P energy: -4.880
tors. eta vs tors. theta energy: -2.192
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -108.820789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.820789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.820789 (E_RNA)
where:
Base-Base interactions energy: -69.108
where: short stacking energy: -28.302
Base-Backbone interact. energy: -0.463
local terms energy: -39.249648
where:
bonds (distance) C4'-P energy: -8.789
bonds (distance) P-C4' energy: -9.578
flat angles C4'-P-C4' energy: -8.651
flat angles P-C4'-P energy: -3.809
tors. eta vs tors. theta energy: -8.422
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 82
Temperature: 0.950000
Total energy: -104.769436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.769436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.787297 (E_RNA)
where:
Base-Base interactions energy: -71.066
where: short stacking energy: -30.290
Base-Backbone interact. energy: -0.213
local terms energy: -33.508022
where:
bonds (distance) C4'-P energy: -5.796
bonds (distance) P-C4' energy: -5.594
flat angles C4'-P-C4' energy: -8.411
flat angles P-C4'-P energy: -5.584
tors. eta vs tors. theta energy: -8.124
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 82
Temperature: 1.000000
Total energy: -104.910019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.910019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.910019 (E_RNA)
where:
Base-Base interactions energy: -72.961
where: short stacking energy: -32.068
Base-Backbone interact. energy: -0.297
local terms energy: -31.652233
where:
bonds (distance) C4'-P energy: -7.927
bonds (distance) P-C4' energy: -6.971
flat angles C4'-P-C4' energy: -5.023
flat angles P-C4'-P energy: -4.513
tors. eta vs tors. theta energy: -7.219
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 82
Temperature: 1.050000
Total energy: -102.841220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.841220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.028885 (E_RNA)
where:
Base-Base interactions energy: -63.726
where: short stacking energy: -29.917
Base-Backbone interact. energy: -0.806
local terms energy: -38.496805
where:
bonds (distance) C4'-P energy: -8.093
bonds (distance) P-C4' energy: -9.084
flat angles C4'-P-C4' energy: -7.904
flat angles P-C4'-P energy: -4.791
tors. eta vs tors. theta energy: -8.625
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 82
Temperature: 1.100000
Total energy: -98.486319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.486319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.486319 (E_RNA)
where:
Base-Base interactions energy: -67.605
where: short stacking energy: -25.341
Base-Backbone interact. energy: -0.002
local terms energy: -30.880067
where:
bonds (distance) C4'-P energy: -5.945
bonds (distance) P-C4' energy: -5.842
flat angles C4'-P-C4' energy: -6.760
flat angles P-C4'-P energy: -6.242
tors. eta vs tors. theta energy: -6.090
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 82
Temperature: 1.150000
Total energy: -102.314316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.314316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.370131 (E_RNA)
where:
Base-Base interactions energy: -67.964
where: short stacking energy: -26.338
Base-Backbone interact. energy: -1.013
local terms energy: -33.392646
where:
bonds (distance) C4'-P energy: -2.733
bonds (distance) P-C4' energy: -8.894
flat angles C4'-P-C4' energy: -8.327
flat angles P-C4'-P energy: -5.577
tors. eta vs tors. theta energy: -7.861
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 82
Temperature: 1.200000
Total energy: -95.003833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.003833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.022841 (E_RNA)
where:
Base-Base interactions energy: -61.864
where: short stacking energy: -26.601
Base-Backbone interact. energy: -1.005
local terms energy: -32.153283
where:
bonds (distance) C4'-P energy: -6.061
bonds (distance) P-C4' energy: -7.827
flat angles C4'-P-C4' energy: -7.282
flat angles P-C4'-P energy: -4.418
tors. eta vs tors. theta energy: -6.566
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 82
Temperature: 1.250000
Total energy: -97.417385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.417385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.487501 (E_RNA)
where:
Base-Base interactions energy: -65.493
where: short stacking energy: -28.265
Base-Backbone interact. energy: -1.726
local terms energy: -30.268760
where:
bonds (distance) C4'-P energy: -3.598
bonds (distance) P-C4' energy: -9.091
flat angles C4'-P-C4' energy: -7.820
flat angles P-C4'-P energy: -1.941
tors. eta vs tors. theta energy: -7.819
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 82
Temperature: 1.300000
Total energy: -89.220264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.220264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.450325 (E_RNA)
where:
Base-Base interactions energy: -62.956
where: short stacking energy: -21.493
Base-Backbone interact. energy: -0.031
local terms energy: -26.463013
where:
bonds (distance) C4'-P energy: -5.634
bonds (distance) P-C4' energy: -4.468
flat angles C4'-P-C4' energy: -7.718
flat angles P-C4'-P energy: -3.220
tors. eta vs tors. theta energy: -5.422
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -94.165477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.165477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.183658 (E_RNA)
where:
Base-Base interactions energy: -64.120
where: short stacking energy: -28.849
Base-Backbone interact. energy: -0.639
local terms energy: -29.424498
where:
bonds (distance) C4'-P energy: -4.330
bonds (distance) P-C4' energy: -6.843
flat angles C4'-P-C4' energy: -8.565
flat angles P-C4'-P energy: -4.878
tors. eta vs tors. theta energy: -4.810
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -108.209658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.209658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.245336 (E_RNA)
where:
Base-Base interactions energy: -71.840
where: short stacking energy: -28.770
Base-Backbone interact. energy: -1.155
local terms energy: -35.249472
where:
bonds (distance) C4'-P energy: -8.135
bonds (distance) P-C4' energy: -8.879
flat angles C4'-P-C4' energy: -7.218
flat angles P-C4'-P energy: -6.338
tors. eta vs tors. theta energy: -4.680
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 83
Temperature: 0.950000
Total energy: -106.693443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.693443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.709066 (E_RNA)
where:
Base-Base interactions energy: -68.283
where: short stacking energy: -25.932
Base-Backbone interact. energy: -0.400
local terms energy: -38.025881
where:
bonds (distance) C4'-P energy: -8.619
bonds (distance) P-C4' energy: -7.760
flat angles C4'-P-C4' energy: -6.228
flat angles P-C4'-P energy: -6.853
tors. eta vs tors. theta energy: -8.566
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 83
Temperature: 1.000000
Total energy: -104.568038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.568038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.569709 (E_RNA)
where:
Base-Base interactions energy: -69.805
where: short stacking energy: -29.337
Base-Backbone interact. energy: -0.976
local terms energy: -33.788894
where:
bonds (distance) C4'-P energy: -7.029
bonds (distance) P-C4' energy: -7.643
flat angles C4'-P-C4' energy: -7.510
flat angles P-C4'-P energy: -6.034
tors. eta vs tors. theta energy: -5.572
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 83
Temperature: 1.050000
Total energy: -104.138996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.138996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.138996 (E_RNA)
where:
Base-Base interactions energy: -70.123
where: short stacking energy: -28.062
Base-Backbone interact. energy: -0.009
local terms energy: -34.007020
where:
bonds (distance) C4'-P energy: -7.970
bonds (distance) P-C4' energy: -9.127
flat angles C4'-P-C4' energy: -5.828
flat angles P-C4'-P energy: -3.391
tors. eta vs tors. theta energy: -7.691
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 83
Temperature: 1.100000
Total energy: -103.834137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.834137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.834137 (E_RNA)
where:
Base-Base interactions energy: -72.910
where: short stacking energy: -32.481
Base-Backbone interact. energy: -0.000
local terms energy: -30.923726
where:
bonds (distance) C4'-P energy: -5.415
bonds (distance) P-C4' energy: -7.883
flat angles C4'-P-C4' energy: -6.678
flat angles P-C4'-P energy: -3.998
tors. eta vs tors. theta energy: -6.950
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 83
Temperature: 1.150000
Total energy: -100.248761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.248761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.248761 (E_RNA)
where:
Base-Base interactions energy: -67.595
where: short stacking energy: -30.064
Base-Backbone interact. energy: -0.000
local terms energy: -32.653508
where:
bonds (distance) C4'-P energy: -6.801
bonds (distance) P-C4' energy: -6.913
flat angles C4'-P-C4' energy: -7.733
flat angles P-C4'-P energy: -3.065
tors. eta vs tors. theta energy: -8.141
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 83
Temperature: 1.200000
Total energy: -94.747344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.747344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.764914 (E_RNA)
where:
Base-Base interactions energy: -63.865
where: short stacking energy: -24.031
Base-Backbone interact. energy: -0.329
local terms energy: -30.570959
where:
bonds (distance) C4'-P energy: -4.678
bonds (distance) P-C4' energy: -7.097
flat angles C4'-P-C4' energy: -8.261
flat angles P-C4'-P energy: -6.260
tors. eta vs tors. theta energy: -4.275
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 83
Temperature: 1.250000
Total energy: -97.518031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.518031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.523159 (E_RNA)
where:
Base-Base interactions energy: -66.976
where: short stacking energy: -28.755
Base-Backbone interact. energy: -0.602
local terms energy: -29.945228
where:
bonds (distance) C4'-P energy: -4.778
bonds (distance) P-C4' energy: -5.725
flat angles C4'-P-C4' energy: -6.295
flat angles P-C4'-P energy: -5.602
tors. eta vs tors. theta energy: -7.545
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 83
Temperature: 1.300000
Total energy: -85.798837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.798837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.874397 (E_RNA)
where:
Base-Base interactions energy: -58.235
where: short stacking energy: -23.849
Base-Backbone interact. energy: -0.043
local terms energy: -27.596197
where:
bonds (distance) C4'-P energy: -7.278
bonds (distance) P-C4' energy: -6.517
flat angles C4'-P-C4' energy: -5.381
flat angles P-C4'-P energy: -4.140
tors. eta vs tors. theta energy: -4.280
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -88.388844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.388844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.399590 (E_RNA)
where:
Base-Base interactions energy: -53.977
where: short stacking energy: -20.725
Base-Backbone interact. energy: -1.144
local terms energy: -33.278831
where:
bonds (distance) C4'-P energy: -7.916
bonds (distance) P-C4' energy: -5.498
flat angles C4'-P-C4' energy: -6.106
flat angles P-C4'-P energy: -5.574
tors. eta vs tors. theta energy: -8.185
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -108.057818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.057818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.057818 (E_RNA)
where:
Base-Base interactions energy: -75.434
where: short stacking energy: -30.202
Base-Backbone interact. energy: -2.479
local terms energy: -30.145397
where:
bonds (distance) C4'-P energy: -7.382
bonds (distance) P-C4' energy: -7.420
flat angles C4'-P-C4' energy: -5.572
flat angles P-C4'-P energy: -3.104
tors. eta vs tors. theta energy: -6.668
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 84
Temperature: 0.950000
Total energy: -107.300460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.300460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.300460 (E_RNA)
where:
Base-Base interactions energy: -68.063
where: short stacking energy: -28.118
Base-Backbone interact. energy: -1.739
local terms energy: -37.499398
where:
bonds (distance) C4'-P energy: -7.658
bonds (distance) P-C4' energy: -8.404
flat angles C4'-P-C4' energy: -7.742
flat angles P-C4'-P energy: -5.154
tors. eta vs tors. theta energy: -8.541
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 84
Temperature: 1.000000
Total energy: -106.821887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.821887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.852754 (E_RNA)
where:
Base-Base interactions energy: -69.271
where: short stacking energy: -29.419
Base-Backbone interact. energy: -0.002
local terms energy: -37.579803
where:
bonds (distance) C4'-P energy: -6.218
bonds (distance) P-C4' energy: -9.324
flat angles C4'-P-C4' energy: -7.059
flat angles P-C4'-P energy: -6.615
tors. eta vs tors. theta energy: -8.364
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 84
Temperature: 1.050000
Total energy: -100.450505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.450505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.494415 (E_RNA)
where:
Base-Base interactions energy: -65.812
where: short stacking energy: -27.691
Base-Backbone interact. energy: -1.216
local terms energy: -33.466899
where:
bonds (distance) C4'-P energy: -7.952
bonds (distance) P-C4' energy: -9.581
flat angles C4'-P-C4' energy: -2.367
flat angles P-C4'-P energy: -5.619
tors. eta vs tors. theta energy: -7.948
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 84
Temperature: 1.100000
Total energy: -108.615360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.615360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.615360 (E_RNA)
where:
Base-Base interactions energy: -71.199
where: short stacking energy: -26.612
Base-Backbone interact. energy: -0.051
local terms energy: -37.365276
where:
bonds (distance) C4'-P energy: -6.935
bonds (distance) P-C4' energy: -8.894
flat angles C4'-P-C4' energy: -8.578
flat angles P-C4'-P energy: -3.462
tors. eta vs tors. theta energy: -9.496
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 84
Temperature: 1.150000
Total energy: -99.733573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.733573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.862037 (E_RNA)
where:
Base-Base interactions energy: -65.833
where: short stacking energy: -26.860
Base-Backbone interact. energy: -0.289
local terms energy: -33.739913
where:
bonds (distance) C4'-P energy: -5.882
bonds (distance) P-C4' energy: -9.556
flat angles C4'-P-C4' energy: -7.825
flat angles P-C4'-P energy: -3.903
tors. eta vs tors. theta energy: -6.574
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 84
Temperature: 1.200000
Total energy: -98.378848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.378848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.494132 (E_RNA)
where:
Base-Base interactions energy: -67.167
where: short stacking energy: -30.205
Base-Backbone interact. energy: -0.000
local terms energy: -31.326783
where:
bonds (distance) C4'-P energy: -7.005
bonds (distance) P-C4' energy: -6.615
flat angles C4'-P-C4' energy: -7.735
flat angles P-C4'-P energy: -5.394
tors. eta vs tors. theta energy: -4.578
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 84
Temperature: 1.250000
Total energy: -91.384597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.384597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.462566 (E_RNA)
where:
Base-Base interactions energy: -62.347
where: short stacking energy: -23.439
Base-Backbone interact. energy: -0.416
local terms energy: -28.699763
where:
bonds (distance) C4'-P energy: -6.213
bonds (distance) P-C4' energy: -7.079
flat angles C4'-P-C4' energy: -5.977
flat angles P-C4'-P energy: -4.145
tors. eta vs tors. theta energy: -5.285
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 84
Temperature: 1.300000
Total energy: -85.418587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.418587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.418587 (E_RNA)
where:
Base-Base interactions energy: -60.699
where: short stacking energy: -19.527
Base-Backbone interact. energy: -0.247
local terms energy: -24.472407
where:
bonds (distance) C4'-P energy: -7.568
bonds (distance) P-C4' energy: -2.451
flat angles C4'-P-C4' energy: -4.292
flat angles P-C4'-P energy: -5.500
tors. eta vs tors. theta energy: -4.662
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -87.340666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.340666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.446520 (E_RNA)
where:
Base-Base interactions energy: -59.873
where: short stacking energy: -26.501
Base-Backbone interact. energy: -0.019
local terms energy: -27.554893
where:
bonds (distance) C4'-P energy: -2.889
bonds (distance) P-C4' energy: -7.467
flat angles C4'-P-C4' energy: -7.056
flat angles P-C4'-P energy: -4.285
tors. eta vs tors. theta energy: -5.858
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -107.155025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.155025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.203182 (E_RNA)
where:
Base-Base interactions energy: -69.836
where: short stacking energy: -29.929
Base-Backbone interact. energy: -0.404
local terms energy: -36.963493
where:
bonds (distance) C4'-P energy: -6.839
bonds (distance) P-C4' energy: -8.855
flat angles C4'-P-C4' energy: -8.232
flat angles P-C4'-P energy: -5.884
tors. eta vs tors. theta energy: -7.154
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 85
Temperature: 0.950000
Total energy: -107.784224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.784224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.786404 (E_RNA)
where:
Base-Base interactions energy: -73.941
where: short stacking energy: -30.342
Base-Backbone interact. energy: -0.306
local terms energy: -33.539803
where:
bonds (distance) C4'-P energy: -7.746
bonds (distance) P-C4' energy: -8.604
flat angles C4'-P-C4' energy: -7.378
flat angles P-C4'-P energy: -2.711
tors. eta vs tors. theta energy: -7.102
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 85
Temperature: 1.000000
Total energy: -105.388674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.388674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.409340 (E_RNA)
where:
Base-Base interactions energy: -70.685
where: short stacking energy: -30.449
Base-Backbone interact. energy: -0.951
local terms energy: -33.773340
where:
bonds (distance) C4'-P energy: -7.915
bonds (distance) P-C4' energy: -7.981
flat angles C4'-P-C4' energy: -7.674
flat angles P-C4'-P energy: -2.412
tors. eta vs tors. theta energy: -7.790
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 85
Temperature: 1.050000
Total energy: -106.855587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.855587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.888787 (E_RNA)
where:
Base-Base interactions energy: -70.848
where: short stacking energy: -29.914
Base-Backbone interact. energy: -1.894
local terms energy: -34.146873
where:
bonds (distance) C4'-P energy: -8.139
bonds (distance) P-C4' energy: -8.020
flat angles C4'-P-C4' energy: -3.397
flat angles P-C4'-P energy: -6.201
tors. eta vs tors. theta energy: -8.390
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 85
Temperature: 1.100000
Total energy: -99.625674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.625674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.680149 (E_RNA)
where:
Base-Base interactions energy: -64.897
where: short stacking energy: -27.628
Base-Backbone interact. energy: -0.623
local terms energy: -34.159559
where:
bonds (distance) C4'-P energy: -7.075
bonds (distance) P-C4' energy: -7.358
flat angles C4'-P-C4' energy: -7.685
flat angles P-C4'-P energy: -5.935
tors. eta vs tors. theta energy: -6.107
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 85
Temperature: 1.150000
Total energy: -97.903048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.903048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.903048 (E_RNA)
where:
Base-Base interactions energy: -64.240
where: short stacking energy: -25.056
Base-Backbone interact. energy: -0.346
local terms energy: -33.317102
where:
bonds (distance) C4'-P energy: -7.542
bonds (distance) P-C4' energy: -8.425
flat angles C4'-P-C4' energy: -5.354
flat angles P-C4'-P energy: -3.471
tors. eta vs tors. theta energy: -8.525
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 85
Temperature: 1.200000
Total energy: -91.718204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.718204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.752980 (E_RNA)
where:
Base-Base interactions energy: -64.261
where: short stacking energy: -24.107
Base-Backbone interact. energy: 0.186
local terms energy: -27.677991
where:
bonds (distance) C4'-P energy: -5.312
bonds (distance) P-C4' energy: -6.492
flat angles C4'-P-C4' energy: -7.115
flat angles P-C4'-P energy: -5.837
tors. eta vs tors. theta energy: -2.923
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 85
Temperature: 1.250000
Total energy: -87.106072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.106072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.119141 (E_RNA)
where:
Base-Base interactions energy: -58.401
where: short stacking energy: -20.471
Base-Backbone interact. energy: -0.103
local terms energy: -28.614503
where:
bonds (distance) C4'-P energy: -6.950
bonds (distance) P-C4' energy: -5.314
flat angles C4'-P-C4' energy: -7.234
flat angles P-C4'-P energy: -5.734
tors. eta vs tors. theta energy: -3.382
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 85
Temperature: 1.300000
Total energy: -93.954496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.954496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.422847 (E_RNA)
where:
Base-Base interactions energy: -66.991
where: short stacking energy: -25.498
Base-Backbone interact. energy: -0.602
local terms energy: -26.829077
where:
bonds (distance) C4'-P energy: -6.959
bonds (distance) P-C4' energy: -4.981
flat angles C4'-P-C4' energy: -3.089
flat angles P-C4'-P energy: -3.173
tors. eta vs tors. theta energy: -8.627
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -89.628560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.628560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.628560 (E_RNA)
where:
Base-Base interactions energy: -61.093
where: short stacking energy: -23.871
Base-Backbone interact. energy: -0.029
local terms energy: -28.506515
where:
bonds (distance) C4'-P energy: -5.415
bonds (distance) P-C4' energy: -7.953
flat angles C4'-P-C4' energy: -4.936
flat angles P-C4'-P energy: -2.453
tors. eta vs tors. theta energy: -7.749
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -109.099968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.099968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.103917 (E_RNA)
where:
Base-Base interactions energy: -69.324
where: short stacking energy: -28.425
Base-Backbone interact. energy: -0.093
local terms energy: -39.686821
where:
bonds (distance) C4'-P energy: -8.689
bonds (distance) P-C4' energy: -9.320
flat angles C4'-P-C4' energy: -7.547
flat angles P-C4'-P energy: -5.271
tors. eta vs tors. theta energy: -8.859
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 86
Temperature: 0.950000
Total energy: -107.852181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.852181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.866284 (E_RNA)
where:
Base-Base interactions energy: -69.702
where: short stacking energy: -31.047
Base-Backbone interact. energy: -0.266
local terms energy: -37.898619
where:
bonds (distance) C4'-P energy: -7.943
bonds (distance) P-C4' energy: -8.798
flat angles C4'-P-C4' energy: -7.469
flat angles P-C4'-P energy: -5.952
tors. eta vs tors. theta energy: -7.736
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 86
Temperature: 1.000000
Total energy: -108.066031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.066031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.066031 (E_RNA)
where:
Base-Base interactions energy: -71.956
where: short stacking energy: -28.658
Base-Backbone interact. energy: -0.010
local terms energy: -36.099796
where:
bonds (distance) C4'-P energy: -8.433
bonds (distance) P-C4' energy: -9.352
flat angles C4'-P-C4' energy: -6.250
flat angles P-C4'-P energy: -5.090
tors. eta vs tors. theta energy: -6.975
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 86
Temperature: 1.050000
Total energy: -104.176166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.176166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.220768 (E_RNA)
where:
Base-Base interactions energy: -68.400
where: short stacking energy: -28.263
Base-Backbone interact. energy: -0.386
local terms energy: -35.435079
where:
bonds (distance) C4'-P energy: -6.718
bonds (distance) P-C4' energy: -8.411
flat angles C4'-P-C4' energy: -4.944
flat angles P-C4'-P energy: -5.676
tors. eta vs tors. theta energy: -9.687
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 86
Temperature: 1.100000
Total energy: -97.682736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.682736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.861047 (E_RNA)
where:
Base-Base interactions energy: -62.393
where: short stacking energy: -33.007
Base-Backbone interact. energy: -0.183
local terms energy: -35.284759
where:
bonds (distance) C4'-P energy: -8.511
bonds (distance) P-C4' energy: -6.450
flat angles C4'-P-C4' energy: -8.705
flat angles P-C4'-P energy: -5.863
tors. eta vs tors. theta energy: -5.755
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 86
Temperature: 1.150000
Total energy: -96.357116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.357116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.402818 (E_RNA)
where:
Base-Base interactions energy: -68.043
where: short stacking energy: -26.675
Base-Backbone interact. energy: -0.595
local terms energy: -27.764761
where:
bonds (distance) C4'-P energy: -7.099
bonds (distance) P-C4' energy: -6.255
flat angles C4'-P-C4' energy: -2.361
flat angles P-C4'-P energy: -4.030
tors. eta vs tors. theta energy: -8.019
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 86
Temperature: 1.200000
Total energy: -95.430387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.430387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.545042 (E_RNA)
where:
Base-Base interactions energy: -63.213
where: short stacking energy: -27.883
Base-Backbone interact. energy: -0.010
local terms energy: -32.321752
where:
bonds (distance) C4'-P energy: -8.288
bonds (distance) P-C4' energy: -7.489
flat angles C4'-P-C4' energy: -8.180
flat angles P-C4'-P energy: -4.779
tors. eta vs tors. theta energy: -3.586
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 86
Temperature: 1.250000
Total energy: -96.111050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.111050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.194891 (E_RNA)
where:
Base-Base interactions energy: -65.033
where: short stacking energy: -22.992
Base-Backbone interact. energy: -0.313
local terms energy: -30.848322
where:
bonds (distance) C4'-P energy: -7.402
bonds (distance) P-C4' energy: -6.382
flat angles C4'-P-C4' energy: -6.611
flat angles P-C4'-P energy: -4.125
tors. eta vs tors. theta energy: -6.329
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 86
Temperature: 1.300000
Total energy: -99.825798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.825798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.840490 (E_RNA)
where:
Base-Base interactions energy: -68.424
where: short stacking energy: -28.518
Base-Backbone interact. energy: -0.007
local terms energy: -31.409159
where:
bonds (distance) C4'-P energy: -5.224
bonds (distance) P-C4' energy: -6.735
flat angles C4'-P-C4' energy: -5.911
flat angles P-C4'-P energy: -5.477
tors. eta vs tors. theta energy: -8.062
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -93.949895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.949895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.990440 (E_RNA)
where:
Base-Base interactions energy: -66.710
where: short stacking energy: -26.796
Base-Backbone interact. energy: -0.303
local terms energy: -26.977566
where:
bonds (distance) C4'-P energy: -6.118
bonds (distance) P-C4' energy: -6.769
flat angles C4'-P-C4' energy: -2.697
flat angles P-C4'-P energy: -6.367
tors. eta vs tors. theta energy: -5.027
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -104.496479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.496479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.497107 (E_RNA)
where:
Base-Base interactions energy: -70.342
where: short stacking energy: -29.637
Base-Backbone interact. energy: -0.216
local terms energy: -33.939038
where:
bonds (distance) C4'-P energy: -8.019
bonds (distance) P-C4' energy: -7.082
flat angles C4'-P-C4' energy: -6.992
flat angles P-C4'-P energy: -3.891
tors. eta vs tors. theta energy: -7.955
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 87
Temperature: 0.950000
Total energy: -108.614759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.614759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.720744 (E_RNA)
where:
Base-Base interactions energy: -68.742
where: short stacking energy: -29.216
Base-Backbone interact. energy: -0.270
local terms energy: -39.708919
where:
bonds (distance) C4'-P energy: -8.387
bonds (distance) P-C4' energy: -9.127
flat angles C4'-P-C4' energy: -8.611
flat angles P-C4'-P energy: -4.940
tors. eta vs tors. theta energy: -8.644
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 87
Temperature: 1.000000
Total energy: -103.855556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.855556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.855556 (E_RNA)
where:
Base-Base interactions energy: -68.496
where: short stacking energy: -27.502
Base-Backbone interact. energy: -0.136
local terms energy: -35.223177
where:
bonds (distance) C4'-P energy: -6.131
bonds (distance) P-C4' energy: -7.527
flat angles C4'-P-C4' energy: -8.563
flat angles P-C4'-P energy: -5.031
tors. eta vs tors. theta energy: -7.972
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 87
Temperature: 1.050000
Total energy: -99.102672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.102672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.102672 (E_RNA)
where:
Base-Base interactions energy: -65.678
where: short stacking energy: -30.882
Base-Backbone interact. energy: -0.173
local terms energy: -33.252506
where:
bonds (distance) C4'-P energy: -4.470
bonds (distance) P-C4' energy: -8.569
flat angles C4'-P-C4' energy: -6.243
flat angles P-C4'-P energy: -7.005
tors. eta vs tors. theta energy: -6.965
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 87
Temperature: 1.100000
Total energy: -103.337359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.337359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.337359 (E_RNA)
where:
Base-Base interactions energy: -70.539
where: short stacking energy: -30.458
Base-Backbone interact. energy: -0.001
local terms energy: -32.798028
where:
bonds (distance) C4'-P energy: -7.269
bonds (distance) P-C4' energy: -8.330
flat angles C4'-P-C4' energy: -4.082
flat angles P-C4'-P energy: -5.284
tors. eta vs tors. theta energy: -7.833
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 87
Temperature: 1.150000
Total energy: -102.498266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.498266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.516815 (E_RNA)
where:
Base-Base interactions energy: -68.383
where: short stacking energy: -25.863
Base-Backbone interact. energy: -0.481
local terms energy: -33.652412
where:
bonds (distance) C4'-P energy: -7.704
bonds (distance) P-C4' energy: -7.079
flat angles C4'-P-C4' energy: -6.782
flat angles P-C4'-P energy: -5.399
tors. eta vs tors. theta energy: -6.689
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 87
Temperature: 1.200000
Total energy: -94.528031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.528031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.528031 (E_RNA)
where:
Base-Base interactions energy: -61.598
where: short stacking energy: -23.530
Base-Backbone interact. energy: -0.006
local terms energy: -32.924820
where:
bonds (distance) C4'-P energy: -6.260
bonds (distance) P-C4' energy: -8.087
flat angles C4'-P-C4' energy: -6.977
flat angles P-C4'-P energy: -4.275
tors. eta vs tors. theta energy: -7.325
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 87
Temperature: 1.250000
Total energy: -94.317900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.317900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.426672 (E_RNA)
where:
Base-Base interactions energy: -67.674
where: short stacking energy: -29.569
Base-Backbone interact. energy: -0.001
local terms energy: -26.751247
where:
bonds (distance) C4'-P energy: -3.439
bonds (distance) P-C4' energy: -6.442
flat angles C4'-P-C4' energy: -7.027
flat angles P-C4'-P energy: -4.272
tors. eta vs tors. theta energy: -5.573
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 87
Temperature: 1.300000
Total energy: -98.370650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.370650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.426424 (E_RNA)
where:
Base-Base interactions energy: -60.363
where: short stacking energy: -20.381
Base-Backbone interact. energy: -1.485
local terms energy: -36.578595
where:
bonds (distance) C4'-P energy: -6.718
bonds (distance) P-C4' energy: -9.578
flat angles C4'-P-C4' energy: -7.743
flat angles P-C4'-P energy: -5.680
tors. eta vs tors. theta energy: -6.860
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -98.123133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.123133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.123133 (E_RNA)
where:
Base-Base interactions energy: -66.932
where: short stacking energy: -27.616
Base-Backbone interact. energy: -0.678
local terms energy: -30.513459
where:
bonds (distance) C4'-P energy: -5.348
bonds (distance) P-C4' energy: -7.107
flat angles C4'-P-C4' energy: -5.675
flat angles P-C4'-P energy: -4.791
tors. eta vs tors. theta energy: -7.593
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -109.975248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.975248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.986018 (E_RNA)
where:
Base-Base interactions energy: -72.768
where: short stacking energy: -27.776
Base-Backbone interact. energy: -0.029
local terms energy: -37.189071
where:
bonds (distance) C4'-P energy: -6.781
bonds (distance) P-C4' energy: -9.588
flat angles C4'-P-C4' energy: -8.796
flat angles P-C4'-P energy: -3.546
tors. eta vs tors. theta energy: -8.478
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 88
Temperature: 0.950000
Total energy: -106.425935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.425935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.432806 (E_RNA)
where:
Base-Base interactions energy: -67.464
where: short stacking energy: -30.373
Base-Backbone interact. energy: -1.764
local terms energy: -37.205165
where:
bonds (distance) C4'-P energy: -5.655
bonds (distance) P-C4' energy: -9.359
flat angles C4'-P-C4' energy: -5.336
flat angles P-C4'-P energy: -7.521
tors. eta vs tors. theta energy: -9.334
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 88
Temperature: 1.000000
Total energy: -105.921784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.921784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.965102 (E_RNA)
where:
Base-Base interactions energy: -70.788
where: short stacking energy: -28.827
Base-Backbone interact. energy: -0.690
local terms energy: -34.486923
where:
bonds (distance) C4'-P energy: -6.591
bonds (distance) P-C4' energy: -5.642
flat angles C4'-P-C4' energy: -8.326
flat angles P-C4'-P energy: -7.076
tors. eta vs tors. theta energy: -6.851
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 88
Temperature: 1.050000
Total energy: -102.831283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.831283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.831283 (E_RNA)
where:
Base-Base interactions energy: -67.694
where: short stacking energy: -26.429
Base-Backbone interact. energy: -1.026
local terms energy: -34.111218
where:
bonds (distance) C4'-P energy: -8.821
bonds (distance) P-C4' energy: -7.069
flat angles C4'-P-C4' energy: -6.953
flat angles P-C4'-P energy: -3.931
tors. eta vs tors. theta energy: -7.337
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 88
Temperature: 1.100000
Total energy: -98.041990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.041990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.059885 (E_RNA)
where:
Base-Base interactions energy: -62.784
where: short stacking energy: -21.171
Base-Backbone interact. energy: -0.743
local terms energy: -34.533697
where:
bonds (distance) C4'-P energy: -6.408
bonds (distance) P-C4' energy: -9.556
flat angles C4'-P-C4' energy: -7.157
flat angles P-C4'-P energy: -5.798
tors. eta vs tors. theta energy: -5.615
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 88
Temperature: 1.150000
Total energy: -103.320290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.320290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.327622 (E_RNA)
where:
Base-Base interactions energy: -67.724
where: short stacking energy: -28.076
Base-Backbone interact. energy: -0.570
local terms energy: -35.033065
where:
bonds (distance) C4'-P energy: -7.563
bonds (distance) P-C4' energy: -8.211
flat angles C4'-P-C4' energy: -6.955
flat angles P-C4'-P energy: -4.220
tors. eta vs tors. theta energy: -8.083
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 88
Temperature: 1.200000
Total energy: -96.783819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.783819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.919021 (E_RNA)
where:
Base-Base interactions energy: -67.105
where: short stacking energy: -30.055
Base-Backbone interact. energy: -0.118
local terms energy: -29.696101
where:
bonds (distance) C4'-P energy: -6.619
bonds (distance) P-C4' energy: -5.696
flat angles C4'-P-C4' energy: -5.586
flat angles P-C4'-P energy: -5.438
tors. eta vs tors. theta energy: -6.357
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 88
Temperature: 1.250000
Total energy: -97.729480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.729480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.752127 (E_RNA)
where:
Base-Base interactions energy: -63.199
where: short stacking energy: -26.233
Base-Backbone interact. energy: -0.627
local terms energy: -33.926792
where:
bonds (distance) C4'-P energy: -9.020
bonds (distance) P-C4' energy: -8.633
flat angles C4'-P-C4' energy: -6.723
flat angles P-C4'-P energy: -2.164
tors. eta vs tors. theta energy: -7.386
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 88
Temperature: 1.300000
Total energy: -94.339727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.339727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.371450 (E_RNA)
where:
Base-Base interactions energy: -59.987
where: short stacking energy: -29.017
Base-Backbone interact. energy: 0.423
local terms energy: -34.807449
where:
bonds (distance) C4'-P energy: -4.852
bonds (distance) P-C4' energy: -9.578
flat angles C4'-P-C4' energy: -8.599
flat angles P-C4'-P energy: -4.326
tors. eta vs tors. theta energy: -7.453
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -71.582157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -71.582157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -74.592057 (E_RNA)
where:
Base-Base interactions energy: -49.219
where: short stacking energy: -18.894
Base-Backbone interact. energy: -0.961
local terms energy: -24.412315
where:
bonds (distance) C4'-P energy: -3.672
bonds (distance) P-C4' energy: -9.327
flat angles C4'-P-C4' energy: -5.469
flat angles P-C4'-P energy: -5.967
tors. eta vs tors. theta energy: 0.022
Dist. restrs. and SS energy: 3.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -111.457959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.457959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.594699 (E_RNA)
where:
Base-Base interactions energy: -72.429
where: short stacking energy: -32.133
Base-Backbone interact. energy: -1.349
local terms energy: -37.817212
where:
bonds (distance) C4'-P energy: -7.638
bonds (distance) P-C4' energy: -7.759
flat angles C4'-P-C4' energy: -9.039
flat angles P-C4'-P energy: -5.617
tors. eta vs tors. theta energy: -7.764
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 89
Temperature: 0.950000
Total energy: -106.190562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.190562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.219794 (E_RNA)
where:
Base-Base interactions energy: -68.613
where: short stacking energy: -27.028
Base-Backbone interact. energy: -0.041
local terms energy: -37.566318
where:
bonds (distance) C4'-P energy: -7.811
bonds (distance) P-C4' energy: -8.246
flat angles C4'-P-C4' energy: -7.153
flat angles P-C4'-P energy: -5.113
tors. eta vs tors. theta energy: -9.242
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 89
Temperature: 1.000000
Total energy: -106.125402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.125402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.139321 (E_RNA)
where:
Base-Base interactions energy: -69.422
where: short stacking energy: -32.240
Base-Backbone interact. energy: -0.011
local terms energy: -36.705521
where:
bonds (distance) C4'-P energy: -7.518
bonds (distance) P-C4' energy: -7.484
flat angles C4'-P-C4' energy: -9.114
flat angles P-C4'-P energy: -5.585
tors. eta vs tors. theta energy: -7.004
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 89
Temperature: 1.050000
Total energy: -104.020180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.020180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.090086 (E_RNA)
where:
Base-Base interactions energy: -73.942
where: short stacking energy: -25.143
Base-Backbone interact. energy: -0.098
local terms energy: -30.049601
where:
bonds (distance) C4'-P energy: -6.196
bonds (distance) P-C4' energy: -7.858
flat angles C4'-P-C4' energy: -7.066
flat angles P-C4'-P energy: -2.125
tors. eta vs tors. theta energy: -6.804
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 89
Temperature: 1.100000
Total energy: -103.118227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.118227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.118227 (E_RNA)
where:
Base-Base interactions energy: -68.571
where: short stacking energy: -32.446
Base-Backbone interact. energy: -0.004
local terms energy: -34.542732
where:
bonds (distance) C4'-P energy: -7.144
bonds (distance) P-C4' energy: -5.846
flat angles C4'-P-C4' energy: -7.987
flat angles P-C4'-P energy: -6.513
tors. eta vs tors. theta energy: -7.052
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 89
Temperature: 1.150000
Total energy: -104.597263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.597263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.633752 (E_RNA)
where:
Base-Base interactions energy: -66.578
where: short stacking energy: -29.110
Base-Backbone interact. energy: -0.057
local terms energy: -37.999421
where:
bonds (distance) C4'-P energy: -8.288
bonds (distance) P-C4' energy: -8.866
flat angles C4'-P-C4' energy: -7.774
flat angles P-C4'-P energy: -4.545
tors. eta vs tors. theta energy: -8.526
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 89
Temperature: 1.200000
Total energy: -99.360988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.360988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.398289 (E_RNA)
where:
Base-Base interactions energy: -66.458
where: short stacking energy: -25.698
Base-Backbone interact. energy: -0.492
local terms energy: -32.448969
where:
bonds (distance) C4'-P energy: -6.292
bonds (distance) P-C4' energy: -8.516
flat angles C4'-P-C4' energy: -5.915
flat angles P-C4'-P energy: -5.127
tors. eta vs tors. theta energy: -6.598
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 89
Temperature: 1.250000
Total energy: -92.566201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.566201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.566201 (E_RNA)
where:
Base-Base interactions energy: -64.453
where: short stacking energy: -26.656
Base-Backbone interact. energy: 0.273
local terms energy: -28.385505
where:
bonds (distance) C4'-P energy: -4.666
bonds (distance) P-C4' energy: -7.957
flat angles C4'-P-C4' energy: -7.002
flat angles P-C4'-P energy: -3.640
tors. eta vs tors. theta energy: -5.122
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 89
Temperature: 1.300000
Total energy: -91.938300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.938300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.994917 (E_RNA)
where:
Base-Base interactions energy: -61.377
where: short stacking energy: -25.341
Base-Backbone interact. energy: -0.023
local terms energy: -30.595366
where:
bonds (distance) C4'-P energy: -5.597
bonds (distance) P-C4' energy: -9.091
flat angles C4'-P-C4' energy: -5.027
flat angles P-C4'-P energy: -3.010
tors. eta vs tors. theta energy: -7.870
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -95.544306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.544306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.764694 (E_RNA)
where:
Base-Base interactions energy: -63.459
where: short stacking energy: -26.064
Base-Backbone interact. energy: -0.257
local terms energy: -32.048854
where:
bonds (distance) C4'-P energy: -4.003
bonds (distance) P-C4' energy: -9.345
flat angles C4'-P-C4' energy: -5.919
flat angles P-C4'-P energy: -4.791
tors. eta vs tors. theta energy: -7.990
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -105.529129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.529129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.564657 (E_RNA)
where:
Base-Base interactions energy: -68.702
where: short stacking energy: -26.701
Base-Backbone interact. energy: -1.731
local terms energy: -35.131996
where:
bonds (distance) C4'-P energy: -8.086
bonds (distance) P-C4' energy: -7.355
flat angles C4'-P-C4' energy: -7.771
flat angles P-C4'-P energy: -6.961
tors. eta vs tors. theta energy: -4.960
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 90
Temperature: 0.950000
Total energy: -106.560616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.560616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.602001 (E_RNA)
where:
Base-Base interactions energy: -73.995
where: short stacking energy: -30.132
Base-Backbone interact. energy: -0.137
local terms energy: -32.470340
where:
bonds (distance) C4'-P energy: -7.614
bonds (distance) P-C4' energy: -7.771
flat angles C4'-P-C4' energy: -7.352
flat angles P-C4'-P energy: -2.056
tors. eta vs tors. theta energy: -7.677
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 90
Temperature: 1.000000
Total energy: -105.513447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.513447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.516182 (E_RNA)
where:
Base-Base interactions energy: -69.866
where: short stacking energy: -29.461
Base-Backbone interact. energy: -0.003
local terms energy: -35.647680
where:
bonds (distance) C4'-P energy: -8.515
bonds (distance) P-C4' energy: -8.444
flat angles C4'-P-C4' energy: -9.297
flat angles P-C4'-P energy: -3.134
tors. eta vs tors. theta energy: -6.258
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 90
Temperature: 1.050000
Total energy: -108.689266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.689266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.689266 (E_RNA)
where:
Base-Base interactions energy: -73.508
where: short stacking energy: -29.708
Base-Backbone interact. energy: -0.004
local terms energy: -35.177329
where:
bonds (distance) C4'-P energy: -6.826
bonds (distance) P-C4' energy: -8.848
flat angles C4'-P-C4' energy: -8.606
flat angles P-C4'-P energy: -3.163
tors. eta vs tors. theta energy: -7.735
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 90
Temperature: 1.100000
Total energy: -104.640108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.640108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.657660 (E_RNA)
where:
Base-Base interactions energy: -69.788
where: short stacking energy: -31.196
Base-Backbone interact. energy: -1.900
local terms energy: -32.969929
where:
bonds (distance) C4'-P energy: -6.959
bonds (distance) P-C4' energy: -5.441
flat angles C4'-P-C4' energy: -7.601
flat angles P-C4'-P energy: -5.040
tors. eta vs tors. theta energy: -7.928
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 90
Temperature: 1.150000
Total energy: -101.055143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.055143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.090454 (E_RNA)
where:
Base-Base interactions energy: -65.001
where: short stacking energy: -24.244
Base-Backbone interact. energy: -0.000
local terms energy: -36.089795
where:
bonds (distance) C4'-P energy: -8.929
bonds (distance) P-C4' energy: -8.569
flat angles C4'-P-C4' energy: -7.340
flat angles P-C4'-P energy: -4.274
tors. eta vs tors. theta energy: -6.978
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 90
Temperature: 1.200000
Total energy: -98.015949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.015949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.043909 (E_RNA)
where:
Base-Base interactions energy: -71.539
where: short stacking energy: -29.583
Base-Backbone interact. energy: -0.215
local terms energy: -26.289067
where:
bonds (distance) C4'-P energy: -6.380
bonds (distance) P-C4' energy: -5.928
flat angles C4'-P-C4' energy: -6.183
flat angles P-C4'-P energy: -1.360
tors. eta vs tors. theta energy: -6.438
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 90
Temperature: 1.250000
Total energy: -95.783047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.783047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.876016 (E_RNA)
where:
Base-Base interactions energy: -68.135
where: short stacking energy: -28.825
Base-Backbone interact. energy: -0.081
local terms energy: -27.659936
where:
bonds (distance) C4'-P energy: -5.349
bonds (distance) P-C4' energy: -6.817
flat angles C4'-P-C4' energy: -6.209
flat angles P-C4'-P energy: -2.080
tors. eta vs tors. theta energy: -7.205
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 90
Temperature: 1.300000
Total energy: -93.906503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.906503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.913166 (E_RNA)
where:
Base-Base interactions energy: -61.151
where: short stacking energy: -19.297
Base-Backbone interact. energy: -0.882
local terms energy: -31.879514
where:
bonds (distance) C4'-P energy: -8.296
bonds (distance) P-C4' energy: -6.490
flat angles C4'-P-C4' energy: -2.888
flat angles P-C4'-P energy: -6.933
tors. eta vs tors. theta energy: -7.271
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -94.243965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.243965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.243965 (E_RNA)
where:
Base-Base interactions energy: -64.240
where: short stacking energy: -24.709
Base-Backbone interact. energy: -0.054
local terms energy: -29.950540
where:
bonds (distance) C4'-P energy: -6.914
bonds (distance) P-C4' energy: -6.879
flat angles C4'-P-C4' energy: -6.644
flat angles P-C4'-P energy: -4.231
tors. eta vs tors. theta energy: -5.282
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -111.215026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.215026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.215026 (E_RNA)
where:
Base-Base interactions energy: -73.966
where: short stacking energy: -31.435
Base-Backbone interact. energy: -0.497
local terms energy: -36.751927
where:
bonds (distance) C4'-P energy: -7.998
bonds (distance) P-C4' energy: -8.898
flat angles C4'-P-C4' energy: -6.853
flat angles P-C4'-P energy: -3.852
tors. eta vs tors. theta energy: -9.152
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 91
Temperature: 0.950000
Total energy: -104.902937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.902937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.958333 (E_RNA)
where:
Base-Base interactions energy: -68.028
where: short stacking energy: -26.676
Base-Backbone interact. energy: -0.096
local terms energy: -36.835174
where:
bonds (distance) C4'-P energy: -5.215
bonds (distance) P-C4' energy: -9.295
flat angles C4'-P-C4' energy: -7.665
flat angles P-C4'-P energy: -5.900
tors. eta vs tors. theta energy: -8.759
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 91
Temperature: 1.000000
Total energy: -105.542271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.542271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.542271 (E_RNA)
where:
Base-Base interactions energy: -67.683
where: short stacking energy: -27.901
Base-Backbone interact. energy: -0.904
local terms energy: -36.954913
where:
bonds (distance) C4'-P energy: -6.541
bonds (distance) P-C4' energy: -8.637
flat angles C4'-P-C4' energy: -8.292
flat angles P-C4'-P energy: -6.477
tors. eta vs tors. theta energy: -7.008
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 91
Temperature: 1.050000
Total energy: -109.497185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.497185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.526636 (E_RNA)
where:
Base-Base interactions energy: -75.075
where: short stacking energy: -33.185
Base-Backbone interact. energy: -0.724
local terms energy: -33.727982
where:
bonds (distance) C4'-P energy: -3.633
bonds (distance) P-C4' energy: -7.082
flat angles C4'-P-C4' energy: -8.149
flat angles P-C4'-P energy: -6.421
tors. eta vs tors. theta energy: -8.442
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 91
Temperature: 1.100000
Total energy: -104.302927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.302927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.305569 (E_RNA)
where:
Base-Base interactions energy: -70.627
where: short stacking energy: -27.214
Base-Backbone interact. energy: -0.514
local terms energy: -33.164487
where:
bonds (distance) C4'-P energy: -6.375
bonds (distance) P-C4' energy: -5.824
flat angles C4'-P-C4' energy: -7.249
flat angles P-C4'-P energy: -4.521
tors. eta vs tors. theta energy: -9.195
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 91
Temperature: 1.150000
Total energy: -103.131363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.131363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.146195 (E_RNA)
where:
Base-Base interactions energy: -66.690
where: short stacking energy: -29.654
Base-Backbone interact. energy: -0.399
local terms energy: -36.057157
where:
bonds (distance) C4'-P energy: -6.781
bonds (distance) P-C4' energy: -6.801
flat angles C4'-P-C4' energy: -6.221
flat angles P-C4'-P energy: -6.823
tors. eta vs tors. theta energy: -9.431
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 91
Temperature: 1.200000
Total energy: -95.080464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.080464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.201161 (E_RNA)
where:
Base-Base interactions energy: -57.552
where: short stacking energy: -19.597
Base-Backbone interact. energy: -0.397
local terms energy: -37.252483
where:
bonds (distance) C4'-P energy: -8.503
bonds (distance) P-C4' energy: -8.658
flat angles C4'-P-C4' energy: -8.491
flat angles P-C4'-P energy: -4.274
tors. eta vs tors. theta energy: -7.327
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 91
Temperature: 1.250000
Total energy: -96.023886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.023886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.039084 (E_RNA)
where:
Base-Base interactions energy: -61.864
where: short stacking energy: -20.089
Base-Backbone interact. energy: -0.684
local terms energy: -33.490863
where:
bonds (distance) C4'-P energy: -5.461
bonds (distance) P-C4' energy: -9.032
flat angles C4'-P-C4' energy: -8.074
flat angles P-C4'-P energy: -4.085
tors. eta vs tors. theta energy: -6.839
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 91
Temperature: 1.300000
Total energy: -94.737032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.737032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.887086 (E_RNA)
where:
Base-Base interactions energy: -63.234
where: short stacking energy: -30.716
Base-Backbone interact. energy: -0.424
local terms energy: -31.229553
where:
bonds (distance) C4'-P energy: -6.313
bonds (distance) P-C4' energy: -2.910
flat angles C4'-P-C4' energy: -8.548
flat angles P-C4'-P energy: -5.113
tors. eta vs tors. theta energy: -8.345
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -96.858338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.858338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.858338 (E_RNA)
where:
Base-Base interactions energy: -65.243
where: short stacking energy: -27.454
Base-Backbone interact. energy: -0.286
local terms energy: -31.329601
where:
bonds (distance) C4'-P energy: -8.441
bonds (distance) P-C4' energy: -8.541
flat angles C4'-P-C4' energy: -5.765
flat angles P-C4'-P energy: -2.903
tors. eta vs tors. theta energy: -5.680
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -108.654890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.654890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.654890 (E_RNA)
where:
Base-Base interactions energy: -72.900
where: short stacking energy: -28.696
Base-Backbone interact. energy: -0.122
local terms energy: -35.633063
where:
bonds (distance) C4'-P energy: -6.615
bonds (distance) P-C4' energy: -8.407
flat angles C4'-P-C4' energy: -7.373
flat angles P-C4'-P energy: -4.675
tors. eta vs tors. theta energy: -8.563
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 92
Temperature: 0.950000
Total energy: -110.098587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.098587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.106315 (E_RNA)
where:
Base-Base interactions energy: -73.704
where: short stacking energy: -30.787
Base-Backbone interact. energy: -1.422
local terms energy: -34.980466
where:
bonds (distance) C4'-P energy: -8.619
bonds (distance) P-C4' energy: -6.941
flat angles C4'-P-C4' energy: -7.371
flat angles P-C4'-P energy: -4.224
tors. eta vs tors. theta energy: -7.826
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 92
Temperature: 1.000000
Total energy: -103.525097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.525097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.529301 (E_RNA)
where:
Base-Base interactions energy: -68.643
where: short stacking energy: -31.856
Base-Backbone interact. energy: -0.001
local terms energy: -34.885310
where:
bonds (distance) C4'-P energy: -7.286
bonds (distance) P-C4' energy: -9.553
flat angles C4'-P-C4' energy: -4.986
flat angles P-C4'-P energy: -5.302
tors. eta vs tors. theta energy: -7.758
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 92
Temperature: 1.050000
Total energy: -108.216947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.216947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.234876 (E_RNA)
where:
Base-Base interactions energy: -72.620
where: short stacking energy: -27.564
Base-Backbone interact. energy: -0.103
local terms energy: -35.511867
where:
bonds (distance) C4'-P energy: -8.342
bonds (distance) P-C4' energy: -4.817
flat angles C4'-P-C4' energy: -8.193
flat angles P-C4'-P energy: -5.456
tors. eta vs tors. theta energy: -8.704
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 92
Temperature: 1.100000
Total energy: -100.333661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.333661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.353617 (E_RNA)
where:
Base-Base interactions energy: -66.303
where: short stacking energy: -27.752
Base-Backbone interact. energy: -0.935
local terms energy: -33.115482
where:
bonds (distance) C4'-P energy: -6.641
bonds (distance) P-C4' energy: -7.584
flat angles C4'-P-C4' energy: -8.206
flat angles P-C4'-P energy: -5.897
tors. eta vs tors. theta energy: -4.788
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 92
Temperature: 1.150000
Total energy: -99.910911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.910911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.928634 (E_RNA)
where:
Base-Base interactions energy: -67.059
where: short stacking energy: -31.579
Base-Backbone interact. energy: -0.000
local terms energy: -32.869940
where:
bonds (distance) C4'-P energy: -5.812
bonds (distance) P-C4' energy: -8.665
flat angles C4'-P-C4' energy: -7.024
flat angles P-C4'-P energy: -3.662
tors. eta vs tors. theta energy: -7.706
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 92
Temperature: 1.200000
Total energy: -96.273899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.273899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.390833 (E_RNA)
where:
Base-Base interactions energy: -60.449
where: short stacking energy: -24.430
Base-Backbone interact. energy: -0.350
local terms energy: -35.592040
where:
bonds (distance) C4'-P energy: -7.952
bonds (distance) P-C4' energy: -7.764
flat angles C4'-P-C4' energy: -8.356
flat angles P-C4'-P energy: -6.230
tors. eta vs tors. theta energy: -5.290
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 92
Temperature: 1.250000
Total energy: -88.658704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.658704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.745305 (E_RNA)
where:
Base-Base interactions energy: -57.159
where: short stacking energy: -21.724
Base-Backbone interact. energy: -0.338
local terms energy: -31.248833
where:
bonds (distance) C4'-P energy: -7.320
bonds (distance) P-C4' energy: -7.407
flat angles C4'-P-C4' energy: -3.938
flat angles P-C4'-P energy: -6.014
tors. eta vs tors. theta energy: -6.569
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 92
Temperature: 1.300000
Total energy: -91.607670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.607670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.708797 (E_RNA)
where:
Base-Base interactions energy: -59.489
where: short stacking energy: -27.507
Base-Backbone interact. energy: -0.003
local terms energy: -32.217094
where:
bonds (distance) C4'-P energy: -7.472
bonds (distance) P-C4' energy: -3.603
flat angles C4'-P-C4' energy: -7.825
flat angles P-C4'-P energy: -5.530
tors. eta vs tors. theta energy: -7.787
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -90.355661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.355661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.363106 (E_RNA)
where:
Base-Base interactions energy: -59.957
where: short stacking energy: -18.469
Base-Backbone interact. energy: -0.460
local terms energy: -29.946040
where:
bonds (distance) C4'-P energy: -8.325
bonds (distance) P-C4' energy: -8.655
flat angles C4'-P-C4' energy: -6.625
flat angles P-C4'-P energy: -1.114
tors. eta vs tors. theta energy: -5.226
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -109.650627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.650627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.650627 (E_RNA)
where:
Base-Base interactions energy: -72.350
where: short stacking energy: -30.692
Base-Backbone interact. energy: -0.483
local terms energy: -36.817214
where:
bonds (distance) C4'-P energy: -7.808
bonds (distance) P-C4' energy: -9.818
flat angles C4'-P-C4' energy: -8.347
flat angles P-C4'-P energy: -3.465
tors. eta vs tors. theta energy: -7.380
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 93
Temperature: 0.950000
Total energy: -102.772119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.772119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.772119 (E_RNA)
where:
Base-Base interactions energy: -70.591
where: short stacking energy: -34.372
Base-Backbone interact. energy: -0.001
local terms energy: -32.180350
where:
bonds (distance) C4'-P energy: -6.449
bonds (distance) P-C4' energy: -3.956
flat angles C4'-P-C4' energy: -8.260
flat angles P-C4'-P energy: -6.032
tors. eta vs tors. theta energy: -7.483
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 93
Temperature: 1.000000
Total energy: -106.214861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.214861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.327613 (E_RNA)
where:
Base-Base interactions energy: -66.088
where: short stacking energy: -28.191
Base-Backbone interact. energy: -0.022
local terms energy: -40.217794
where:
bonds (distance) C4'-P energy: -7.854
bonds (distance) P-C4' energy: -9.355
flat angles C4'-P-C4' energy: -8.653
flat angles P-C4'-P energy: -5.681
tors. eta vs tors. theta energy: -8.674
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 93
Temperature: 1.050000
Total energy: -102.826273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.826273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.826273 (E_RNA)
where:
Base-Base interactions energy: -67.565
where: short stacking energy: -26.097
Base-Backbone interact. energy: -0.077
local terms energy: -35.183902
where:
bonds (distance) C4'-P energy: -6.939
bonds (distance) P-C4' energy: -7.065
flat angles C4'-P-C4' energy: -7.462
flat angles P-C4'-P energy: -7.563
tors. eta vs tors. theta energy: -6.155
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 93
Temperature: 1.100000
Total energy: -97.096466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.096466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.237852 (E_RNA)
where:
Base-Base interactions energy: -64.222
where: short stacking energy: -28.003
Base-Backbone interact. energy: -0.565
local terms energy: -32.450492
where:
bonds (distance) C4'-P energy: -7.924
bonds (distance) P-C4' energy: -8.041
flat angles C4'-P-C4' energy: -7.722
flat angles P-C4'-P energy: -3.748
tors. eta vs tors. theta energy: -5.015
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 93
Temperature: 1.150000
Total energy: -98.184624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.184624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.190583 (E_RNA)
where:
Base-Base interactions energy: -66.275
where: short stacking energy: -26.345
Base-Backbone interact. energy: -2.099
local terms energy: -29.816726
where:
bonds (distance) C4'-P energy: -2.997
bonds (distance) P-C4' energy: -8.662
flat angles C4'-P-C4' energy: -6.143
flat angles P-C4'-P energy: -4.385
tors. eta vs tors. theta energy: -7.630
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 93
Temperature: 1.200000
Total energy: -96.030971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.030971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.063606 (E_RNA)
where:
Base-Base interactions energy: -65.690
where: short stacking energy: -24.331
Base-Backbone interact. energy: -0.001
local terms energy: -30.373021
where:
bonds (distance) C4'-P energy: -6.483
bonds (distance) P-C4' energy: -5.643
flat angles C4'-P-C4' energy: -5.869
flat angles P-C4'-P energy: -4.224
tors. eta vs tors. theta energy: -8.153
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 93
Temperature: 1.250000
Total energy: -90.976028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.976028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.047209 (E_RNA)
where:
Base-Base interactions energy: -60.020
where: short stacking energy: -24.351
Base-Backbone interact. energy: -0.302
local terms energy: -30.725333
where:
bonds (distance) C4'-P energy: -6.603
bonds (distance) P-C4' energy: -6.318
flat angles C4'-P-C4' energy: -8.482
flat angles P-C4'-P energy: -3.497
tors. eta vs tors. theta energy: -5.825
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 93
Temperature: 1.300000
Total energy: -96.723398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.723398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.755151 (E_RNA)
where:
Base-Base interactions energy: -62.786
where: short stacking energy: -25.812
Base-Backbone interact. energy: -0.161
local terms energy: -33.808035
where:
bonds (distance) C4'-P energy: -6.524
bonds (distance) P-C4' energy: -7.760
flat angles C4'-P-C4' energy: -7.037
flat angles P-C4'-P energy: -4.342
tors. eta vs tors. theta energy: -8.145
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -89.811819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.811819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.929159 (E_RNA)
where:
Base-Base interactions energy: -58.823
where: short stacking energy: -28.400
Base-Backbone interact. energy: -0.839
local terms energy: -30.266823
where:
bonds (distance) C4'-P energy: -7.037
bonds (distance) P-C4' energy: -5.005
flat angles C4'-P-C4' energy: -3.241
flat angles P-C4'-P energy: -7.194
tors. eta vs tors. theta energy: -7.790
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -108.665612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.665612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.665612 (E_RNA)
where:
Base-Base interactions energy: -71.183
where: short stacking energy: -33.352
Base-Backbone interact. energy: -0.009
local terms energy: -37.473873
where:
bonds (distance) C4'-P energy: -6.975
bonds (distance) P-C4' energy: -9.084
flat angles C4'-P-C4' energy: -8.235
flat angles P-C4'-P energy: -5.062
tors. eta vs tors. theta energy: -8.118
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 94
Temperature: 0.950000
Total energy: -107.268214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.268214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.268214 (E_RNA)
where:
Base-Base interactions energy: -72.292
where: short stacking energy: -31.239
Base-Backbone interact. energy: -0.576
local terms energy: -34.400741
where:
bonds (distance) C4'-P energy: -7.082
bonds (distance) P-C4' energy: -6.851
flat angles C4'-P-C4' energy: -8.731
flat angles P-C4'-P energy: -4.374
tors. eta vs tors. theta energy: -7.362
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 94
Temperature: 1.000000
Total energy: -104.501240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.501240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.576507 (E_RNA)
where:
Base-Base interactions energy: -71.426
where: short stacking energy: -28.832
Base-Backbone interact. energy: 0.007
local terms energy: -33.157659
where:
bonds (distance) C4'-P energy: -6.702
bonds (distance) P-C4' energy: -7.104
flat angles C4'-P-C4' energy: -6.973
flat angles P-C4'-P energy: -4.570
tors. eta vs tors. theta energy: -7.809
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 94
Temperature: 1.050000
Total energy: -106.123153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.123153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.283866 (E_RNA)
where:
Base-Base interactions energy: -71.664
where: short stacking energy: -30.202
Base-Backbone interact. energy: -0.084
local terms energy: -34.536511
where:
bonds (distance) C4'-P energy: -6.761
bonds (distance) P-C4' energy: -7.501
flat angles C4'-P-C4' energy: -7.582
flat angles P-C4'-P energy: -4.028
tors. eta vs tors. theta energy: -8.665
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 94
Temperature: 1.100000
Total energy: -101.376187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.376187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.376187 (E_RNA)
where:
Base-Base interactions energy: -68.605
where: short stacking energy: -26.704
Base-Backbone interact. energy: -1.182
local terms energy: -31.589382
where:
bonds (distance) C4'-P energy: -7.088
bonds (distance) P-C4' energy: -4.952
flat angles C4'-P-C4' energy: -8.697
flat angles P-C4'-P energy: -5.341
tors. eta vs tors. theta energy: -5.511
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 94
Temperature: 1.150000
Total energy: -99.321084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.321084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.488090 (E_RNA)
where:
Base-Base interactions energy: -63.101
where: short stacking energy: -24.521
Base-Backbone interact. energy: -1.194
local terms energy: -35.193403
where:
bonds (distance) C4'-P energy: -7.498
bonds (distance) P-C4' energy: -7.860
flat angles C4'-P-C4' energy: -8.356
flat angles P-C4'-P energy: -6.124
tors. eta vs tors. theta energy: -5.354
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 94
Temperature: 1.200000
Total energy: -102.373571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.373571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.407072 (E_RNA)
where:
Base-Base interactions energy: -67.561
where: short stacking energy: -28.179
Base-Backbone interact. energy: -1.444
local terms energy: -33.402355
where:
bonds (distance) C4'-P energy: -8.032
bonds (distance) P-C4' energy: -8.504
flat angles C4'-P-C4' energy: -4.695
flat angles P-C4'-P energy: -4.669
tors. eta vs tors. theta energy: -7.503
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 94
Temperature: 1.250000
Total energy: -97.900410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.900410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.910779 (E_RNA)
where:
Base-Base interactions energy: -62.713
where: short stacking energy: -24.861
Base-Backbone interact. energy: -0.002
local terms energy: -35.195374
where:
bonds (distance) C4'-P energy: -7.650
bonds (distance) P-C4' energy: -7.499
flat angles C4'-P-C4' energy: -6.988
flat angles P-C4'-P energy: -3.591
tors. eta vs tors. theta energy: -9.467
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 94
Temperature: 1.300000
Total energy: -90.470059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.470059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.591975 (E_RNA)
where:
Base-Base interactions energy: -60.583
where: short stacking energy: -23.696
Base-Backbone interact. energy: -0.215
local terms energy: -29.794497
where:
bonds (distance) C4'-P energy: -6.557
bonds (distance) P-C4' energy: -5.239
flat angles C4'-P-C4' energy: -7.996
flat angles P-C4'-P energy: -1.706
tors. eta vs tors. theta energy: -8.296
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -88.392772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.392772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.432125 (E_RNA)
where:
Base-Base interactions energy: -59.754
where: short stacking energy: -27.280
Base-Backbone interact. energy: 0.382
local terms energy: -29.060186
where:
bonds (distance) C4'-P energy: -6.611
bonds (distance) P-C4' energy: -6.523
flat angles C4'-P-C4' energy: -9.006
flat angles P-C4'-P energy: -3.647
tors. eta vs tors. theta energy: -3.273
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -106.170247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.170247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.171512 (E_RNA)
where:
Base-Base interactions energy: -67.279
where: short stacking energy: -30.274
Base-Backbone interact. energy: -0.002
local terms energy: -38.890477
where:
bonds (distance) C4'-P energy: -8.395
bonds (distance) P-C4' energy: -8.837
flat angles C4'-P-C4' energy: -8.449
flat angles P-C4'-P energy: -5.445
tors. eta vs tors. theta energy: -7.765
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 95
Temperature: 0.950000
Total energy: -107.957565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.957565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.957565 (E_RNA)
where:
Base-Base interactions energy: -73.211
where: short stacking energy: -30.751
Base-Backbone interact. energy: -1.428
local terms energy: -33.318776
where:
bonds (distance) C4'-P energy: -5.622
bonds (distance) P-C4' energy: -8.901
flat angles C4'-P-C4' energy: -7.555
flat angles P-C4'-P energy: -5.303
tors. eta vs tors. theta energy: -5.938
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 95
Temperature: 1.000000
Total energy: -105.906380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.906380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.925255 (E_RNA)
where:
Base-Base interactions energy: -68.980
where: short stacking energy: -28.675
Base-Backbone interact. energy: -0.045
local terms energy: -36.899671
where:
bonds (distance) C4'-P energy: -7.890
bonds (distance) P-C4' energy: -7.665
flat angles C4'-P-C4' energy: -8.081
flat angles P-C4'-P energy: -5.132
tors. eta vs tors. theta energy: -8.132
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 95
Temperature: 1.050000
Total energy: -104.978370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.978370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.978370 (E_RNA)
where:
Base-Base interactions energy: -68.316
where: short stacking energy: -30.231
Base-Backbone interact. energy: -0.708
local terms energy: -35.953894
where:
bonds (distance) C4'-P energy: -6.302
bonds (distance) P-C4' energy: -7.600
flat angles C4'-P-C4' energy: -7.652
flat angles P-C4'-P energy: -5.710
tors. eta vs tors. theta energy: -8.691
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 95
Temperature: 1.100000
Total energy: -97.219669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.219669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.256439 (E_RNA)
where:
Base-Base interactions energy: -62.919
where: short stacking energy: -23.531
Base-Backbone interact. energy: -0.078
local terms energy: -34.259840
where:
bonds (distance) C4'-P energy: -7.381
bonds (distance) P-C4' energy: -7.787
flat angles C4'-P-C4' energy: -8.496
flat angles P-C4'-P energy: -4.514
tors. eta vs tors. theta energy: -6.082
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 95
Temperature: 1.150000
Total energy: -99.092227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.092227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.328465 (E_RNA)
where:
Base-Base interactions energy: -65.304
where: short stacking energy: -24.532
Base-Backbone interact. energy: -1.327
local terms energy: -32.697484
where:
bonds (distance) C4'-P energy: -6.175
bonds (distance) P-C4' energy: -5.290
flat angles C4'-P-C4' energy: -8.723
flat angles P-C4'-P energy: -7.310
tors. eta vs tors. theta energy: -5.200
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 95
Temperature: 1.200000
Total energy: -100.345020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.345020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.345020 (E_RNA)
where:
Base-Base interactions energy: -66.702
where: short stacking energy: -25.699
Base-Backbone interact. energy: -0.271
local terms energy: -33.372472
where:
bonds (distance) C4'-P energy: -6.578
bonds (distance) P-C4' energy: -7.752
flat angles C4'-P-C4' energy: -8.046
flat angles P-C4'-P energy: -5.573
tors. eta vs tors. theta energy: -5.424
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 95
Temperature: 1.250000
Total energy: -102.792760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.792760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.792760 (E_RNA)
where:
Base-Base interactions energy: -65.768
where: short stacking energy: -29.978
Base-Backbone interact. energy: -0.579
local terms energy: -36.445087
where:
bonds (distance) C4'-P energy: -7.145
bonds (distance) P-C4' energy: -7.692
flat angles C4'-P-C4' energy: -9.057
flat angles P-C4'-P energy: -5.906
tors. eta vs tors. theta energy: -6.644
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 95
Temperature: 1.300000
Total energy: -90.112950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.112950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.112950 (E_RNA)
where:
Base-Base interactions energy: -61.623
where: short stacking energy: -24.775
Base-Backbone interact. energy: -0.194
local terms energy: -28.296349
where:
bonds (distance) C4'-P energy: -4.807
bonds (distance) P-C4' energy: -7.291
flat angles C4'-P-C4' energy: -8.067
flat angles P-C4'-P energy: -3.507
tors. eta vs tors. theta energy: -4.625
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -90.755558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.755558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.882540 (E_RNA)
where:
Base-Base interactions energy: -55.341
where: short stacking energy: -18.731
Base-Backbone interact. energy: -1.742
local terms energy: -33.798975
where:
bonds (distance) C4'-P energy: -7.009
bonds (distance) P-C4' energy: -7.351
flat angles C4'-P-C4' energy: -8.297
flat angles P-C4'-P energy: -4.834
tors. eta vs tors. theta energy: -6.308
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -107.607883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.607883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.607883 (E_RNA)
where:
Base-Base interactions energy: -70.457
where: short stacking energy: -33.626
Base-Backbone interact. energy: -0.002
local terms energy: -37.148605
where:
bonds (distance) C4'-P energy: -6.619
bonds (distance) P-C4' energy: -8.637
flat angles C4'-P-C4' energy: -9.167
flat angles P-C4'-P energy: -5.209
tors. eta vs tors. theta energy: -7.516
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 96
Temperature: 0.950000
Total energy: -107.658623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.658623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.802915 (E_RNA)
where:
Base-Base interactions energy: -71.022
where: short stacking energy: -28.629
Base-Backbone interact. energy: -0.035
local terms energy: -36.745171
where:
bonds (distance) C4'-P energy: -7.666
bonds (distance) P-C4' energy: -9.324
flat angles C4'-P-C4' energy: -8.038
flat angles P-C4'-P energy: -3.682
tors. eta vs tors. theta energy: -8.035
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 96
Temperature: 1.000000
Total energy: -107.265563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.265563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.265563 (E_RNA)
where:
Base-Base interactions energy: -69.516
where: short stacking energy: -26.678
Base-Backbone interact. energy: -0.167
local terms energy: -37.582359
where:
bonds (distance) C4'-P energy: -6.735
bonds (distance) P-C4' energy: -8.826
flat angles C4'-P-C4' energy: -8.071
flat angles P-C4'-P energy: -6.677
tors. eta vs tors. theta energy: -7.274
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 96
Temperature: 1.050000
Total energy: -104.949441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.949441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.949441 (E_RNA)
where:
Base-Base interactions energy: -67.491
where: short stacking energy: -27.118
Base-Backbone interact. energy: -1.098
local terms energy: -36.360509
where:
bonds (distance) C4'-P energy: -6.669
bonds (distance) P-C4' energy: -9.342
flat angles C4'-P-C4' energy: -7.679
flat angles P-C4'-P energy: -5.979
tors. eta vs tors. theta energy: -6.691
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 96
Temperature: 1.100000
Total energy: -107.258221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.258221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.274378 (E_RNA)
where:
Base-Base interactions energy: -70.720
where: short stacking energy: -28.707
Base-Backbone interact. energy: -0.606
local terms energy: -35.947529
where:
bonds (distance) C4'-P energy: -5.253
bonds (distance) P-C4' energy: -9.581
flat angles C4'-P-C4' energy: -8.528
flat angles P-C4'-P energy: -3.646
tors. eta vs tors. theta energy: -8.940
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 96
Temperature: 1.150000
Total energy: -101.482808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.482808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.490745 (E_RNA)
where:
Base-Base interactions energy: -67.974
where: short stacking energy: -25.449
Base-Backbone interact. energy: -0.910
local terms energy: -32.606854
where:
bonds (distance) C4'-P energy: -8.689
bonds (distance) P-C4' energy: -4.680
flat angles C4'-P-C4' energy: -6.547
flat angles P-C4'-P energy: -5.289
tors. eta vs tors. theta energy: -7.402
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 96
Temperature: 1.200000
Total energy: -92.778249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.778249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.043385 (E_RNA)
where:
Base-Base interactions energy: -58.149
where: short stacking energy: -27.056
Base-Backbone interact. energy: -0.001
local terms energy: -34.894187
where:
bonds (distance) C4'-P energy: -7.472
bonds (distance) P-C4' energy: -8.404
flat angles C4'-P-C4' energy: -6.467
flat angles P-C4'-P energy: -4.939
tors. eta vs tors. theta energy: -7.612
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 96
Temperature: 1.250000
Total energy: -96.629711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.629711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.846054 (E_RNA)
where:
Base-Base interactions energy: -61.746
where: short stacking energy: -24.203
Base-Backbone interact. energy: -1.031
local terms energy: -34.069329
where:
bonds (distance) C4'-P energy: -7.666
bonds (distance) P-C4' energy: -8.372
flat angles C4'-P-C4' energy: -6.447
flat angles P-C4'-P energy: -5.597
tors. eta vs tors. theta energy: -5.987
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 96
Temperature: 1.300000
Total energy: -92.463190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.463190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.490530 (E_RNA)
where:
Base-Base interactions energy: -59.861
where: short stacking energy: -23.093
Base-Backbone interact. energy: -0.754
local terms energy: -31.875414
where:
bonds (distance) C4'-P energy: -7.369
bonds (distance) P-C4' energy: -8.784
flat angles C4'-P-C4' energy: -6.284
flat angles P-C4'-P energy: -3.980
tors. eta vs tors. theta energy: -5.458
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -92.715063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.715063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.774457 (E_RNA)
where:
Base-Base interactions energy: -61.148
where: short stacking energy: -23.889
Base-Backbone interact. energy: -0.003
local terms energy: -31.623704
where:
bonds (distance) C4'-P energy: -6.337
bonds (distance) P-C4' energy: -5.689
flat angles C4'-P-C4' energy: -7.036
flat angles P-C4'-P energy: -6.559
tors. eta vs tors. theta energy: -6.002
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -108.478022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.478022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.478022 (E_RNA)
where:
Base-Base interactions energy: -71.032
where: short stacking energy: -27.236
Base-Backbone interact. energy: -0.844
local terms energy: -36.602876
where:
bonds (distance) C4'-P energy: -8.520
bonds (distance) P-C4' energy: -7.971
flat angles C4'-P-C4' energy: -6.929
flat angles P-C4'-P energy: -5.372
tors. eta vs tors. theta energy: -7.811
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 97
Temperature: 0.950000
Total energy: -108.771460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.771460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.771460 (E_RNA)
where:
Base-Base interactions energy: -73.160
where: short stacking energy: -28.294
Base-Backbone interact. energy: -0.057
local terms energy: -35.554302
where:
bonds (distance) C4'-P energy: -8.511
bonds (distance) P-C4' energy: -9.324
flat angles C4'-P-C4' energy: -5.686
flat angles P-C4'-P energy: -2.998
tors. eta vs tors. theta energy: -9.036
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 97
Temperature: 1.000000
Total energy: -99.504236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.504236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.504236 (E_RNA)
where:
Base-Base interactions energy: -69.098
where: short stacking energy: -26.124
Base-Backbone interact. energy: -0.426
local terms energy: -29.980573
where:
bonds (distance) C4'-P energy: -5.418
bonds (distance) P-C4' energy: -4.600
flat angles C4'-P-C4' energy: -8.847
flat angles P-C4'-P energy: -6.185
tors. eta vs tors. theta energy: -4.930
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 97
Temperature: 1.050000
Total energy: -106.484297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.484297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.484297 (E_RNA)
where:
Base-Base interactions energy: -67.893
where: short stacking energy: -25.793
Base-Backbone interact. energy: -0.561
local terms energy: -38.029949
where:
bonds (distance) C4'-P energy: -7.908
bonds (distance) P-C4' energy: -9.345
flat angles C4'-P-C4' energy: -7.003
flat angles P-C4'-P energy: -4.393
tors. eta vs tors. theta energy: -9.381
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 97
Temperature: 1.100000
Total energy: -97.561593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.561593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.613451 (E_RNA)
where:
Base-Base interactions energy: -62.896
where: short stacking energy: -21.827
Base-Backbone interact. energy: -0.001
local terms energy: -34.715943
where:
bonds (distance) C4'-P energy: -7.534
bonds (distance) P-C4' energy: -8.802
flat angles C4'-P-C4' energy: -7.770
flat angles P-C4'-P energy: -6.174
tors. eta vs tors. theta energy: -4.435
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 97
Temperature: 1.150000
Total energy: -101.818284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.818284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.818284 (E_RNA)
where:
Base-Base interactions energy: -66.190
where: short stacking energy: -25.127
Base-Backbone interact. energy: -0.471
local terms energy: -35.157071
where:
bonds (distance) C4'-P energy: -8.404
bonds (distance) P-C4' energy: -5.738
flat angles C4'-P-C4' energy: -7.892
flat angles P-C4'-P energy: -5.566
tors. eta vs tors. theta energy: -7.557
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 97
Temperature: 1.200000
Total energy: -94.310049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.310049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.312993 (E_RNA)
where:
Base-Base interactions energy: -64.234
where: short stacking energy: -24.278
Base-Backbone interact. energy: -0.016
local terms energy: -30.062917
where:
bonds (distance) C4'-P energy: -4.463
bonds (distance) P-C4' energy: -7.628
flat angles C4'-P-C4' energy: -7.867
flat angles P-C4'-P energy: -3.199
tors. eta vs tors. theta energy: -6.905
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 97
Temperature: 1.250000
Total energy: -95.617843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.617843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.617843 (E_RNA)
where:
Base-Base interactions energy: -61.306
where: short stacking energy: -21.351
Base-Backbone interact. energy: -0.001
local terms energy: -34.311338
where:
bonds (distance) C4'-P energy: -6.194
bonds (distance) P-C4' energy: -6.622
flat angles C4'-P-C4' energy: -8.141
flat angles P-C4'-P energy: -6.315
tors. eta vs tors. theta energy: -7.040
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 97
Temperature: 1.300000
Total energy: -90.052472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.052472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.052472 (E_RNA)
where:
Base-Base interactions energy: -58.561
where: short stacking energy: -21.808
Base-Backbone interact. energy: -0.141
local terms energy: -31.350099
where:
bonds (distance) C4'-P energy: -6.893
bonds (distance) P-C4' energy: -6.459
flat angles C4'-P-C4' energy: -6.848
flat angles P-C4'-P energy: -3.720
tors. eta vs tors. theta energy: -7.431
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -83.121653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -83.121653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -83.347145 (E_RNA)
where:
Base-Base interactions energy: -59.218
where: short stacking energy: -28.569
Base-Backbone interact. energy: -0.001
local terms energy: -24.128135
where:
bonds (distance) C4'-P energy: -3.196
bonds (distance) P-C4' energy: -5.234
flat angles C4'-P-C4' energy: -7.146
flat angles P-C4'-P energy: -0.773
tors. eta vs tors. theta energy: -7.779
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -110.217729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.217729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.304660 (E_RNA)
where:
Base-Base interactions energy: -72.579
where: short stacking energy: -31.363
Base-Backbone interact. energy: -0.649
local terms energy: -37.076385
where:
bonds (distance) C4'-P energy: -8.466
bonds (distance) P-C4' energy: -9.348
flat angles C4'-P-C4' energy: -6.303
flat angles P-C4'-P energy: -5.400
tors. eta vs tors. theta energy: -7.559
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 98
Temperature: 0.950000
Total energy: -108.801883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.801883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.827633 (E_RNA)
where:
Base-Base interactions energy: -70.759
where: short stacking energy: -31.896
Base-Backbone interact. energy: -1.836
local terms energy: -36.232885
where:
bonds (distance) C4'-P energy: -6.826
bonds (distance) P-C4' energy: -8.644
flat angles C4'-P-C4' energy: -5.686
flat angles P-C4'-P energy: -6.520
tors. eta vs tors. theta energy: -8.557
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 98
Temperature: 1.000000
Total energy: -102.009827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.009827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.074933 (E_RNA)
where:
Base-Base interactions energy: -67.323
where: short stacking energy: -25.150
Base-Backbone interact. energy: -0.030
local terms energy: -34.721784
where:
bonds (distance) C4'-P energy: -7.998
bonds (distance) P-C4' energy: -6.691
flat angles C4'-P-C4' energy: -7.664
flat angles P-C4'-P energy: -5.305
tors. eta vs tors. theta energy: -7.064
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 98
Temperature: 1.050000
Total energy: -105.398536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.398536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.398536 (E_RNA)
where:
Base-Base interactions energy: -72.897
where: short stacking energy: -28.221
Base-Backbone interact. energy: -0.917
local terms energy: -31.584188
where:
bonds (distance) C4'-P energy: -7.712
bonds (distance) P-C4' energy: -7.557
flat angles C4'-P-C4' energy: -7.224
flat angles P-C4'-P energy: -4.197
tors. eta vs tors. theta energy: -4.894
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 98
Temperature: 1.100000
Total energy: -106.578215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.578215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.632329 (E_RNA)
where:
Base-Base interactions energy: -72.653
where: short stacking energy: -31.298
Base-Backbone interact. energy: -0.503
local terms energy: -33.475574
where:
bonds (distance) C4'-P energy: -7.410
bonds (distance) P-C4' energy: -7.999
flat angles C4'-P-C4' energy: -6.885
flat angles P-C4'-P energy: -4.088
tors. eta vs tors. theta energy: -7.093
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 98
Temperature: 1.150000
Total energy: -96.841707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.841707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.911453 (E_RNA)
where:
Base-Base interactions energy: -66.457
where: short stacking energy: -29.365
Base-Backbone interact. energy: 0.690
local terms energy: -31.144662
where:
bonds (distance) C4'-P energy: -7.294
bonds (distance) P-C4' energy: -8.146
flat angles C4'-P-C4' energy: -5.807
flat angles P-C4'-P energy: -4.240
tors. eta vs tors. theta energy: -5.657
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 98
Temperature: 1.200000
Total energy: -97.337518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.337518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.385439 (E_RNA)
where:
Base-Base interactions energy: -62.813
where: short stacking energy: -25.711
Base-Backbone interact. energy: -0.005
local terms energy: -34.567196
where:
bonds (distance) C4'-P energy: -8.131
bonds (distance) P-C4' energy: -7.745
flat angles C4'-P-C4' energy: -5.043
flat angles P-C4'-P energy: -5.895
tors. eta vs tors. theta energy: -7.752
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 98
Temperature: 1.250000
Total energy: -91.625796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.625796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.631701 (E_RNA)
where:
Base-Base interactions energy: -60.183
where: short stacking energy: -26.710
Base-Backbone interact. energy: -0.292
local terms energy: -31.157281
where:
bonds (distance) C4'-P energy: -8.175
bonds (distance) P-C4' energy: -8.208
flat angles C4'-P-C4' energy: -2.008
flat angles P-C4'-P energy: -5.122
tors. eta vs tors. theta energy: -7.645
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 98
Temperature: 1.300000
Total energy: -56.891829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -56.891829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -61.750484 (E_RNA)
where:
Base-Base interactions energy: -37.175
where: short stacking energy: -23.989
Base-Backbone interact. energy: -0.396
local terms energy: -24.179244
where:
bonds (distance) C4'-P energy: -4.806
bonds (distance) P-C4' energy: -5.333
flat angles C4'-P-C4' energy: -5.060
flat angles P-C4'-P energy: -5.268
tors. eta vs tors. theta energy: -3.712
Dist. restrs. and SS energy: 4.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -98.428524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.428524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.445407 (E_RNA)
where:
Base-Base interactions energy: -63.988
where: short stacking energy: -28.907
Base-Backbone interact. energy: -0.520
local terms energy: -33.937678
where:
bonds (distance) C4'-P energy: -6.797
bonds (distance) P-C4' energy: -8.376
flat angles C4'-P-C4' energy: -6.205
flat angles P-C4'-P energy: -7.028
tors. eta vs tors. theta energy: -5.532
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -107.505667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.505667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.505667 (E_RNA)
where:
Base-Base interactions energy: -72.903
where: short stacking energy: -29.925
Base-Backbone interact. energy: -0.172
local terms energy: -34.430538
where:
bonds (distance) C4'-P energy: -7.108
bonds (distance) P-C4' energy: -7.094
flat angles C4'-P-C4' energy: -8.729
flat angles P-C4'-P energy: -4.001
tors. eta vs tors. theta energy: -7.498
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 99
Temperature: 0.950000
Total energy: -106.046737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.046737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.292250 (E_RNA)
where:
Base-Base interactions energy: -70.556
where: short stacking energy: -31.479
Base-Backbone interact. energy: -0.902
local terms energy: -34.834384
where:
bonds (distance) C4'-P energy: -6.575
bonds (distance) P-C4' energy: -9.581
flat angles C4'-P-C4' energy: -5.926
flat angles P-C4'-P energy: -6.908
tors. eta vs tors. theta energy: -5.845
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 99
Temperature: 1.000000
Total energy: -106.589016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.589016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.671737 (E_RNA)
where:
Base-Base interactions energy: -70.528
where: short stacking energy: -32.188
Base-Backbone interact. energy: -1.162
local terms energy: -34.981906
where:
bonds (distance) C4'-P energy: -7.526
bonds (distance) P-C4' energy: -7.594
flat angles C4'-P-C4' energy: -6.944
flat angles P-C4'-P energy: -5.392
tors. eta vs tors. theta energy: -7.526
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 99
Temperature: 1.050000
Total energy: -106.590168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.590168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.590969 (E_RNA)
where:
Base-Base interactions energy: -69.957
where: short stacking energy: -27.973
Base-Backbone interact. energy: -0.747
local terms energy: -35.886358
where:
bonds (distance) C4'-P energy: -7.124
bonds (distance) P-C4' energy: -9.042
flat angles C4'-P-C4' energy: -4.925
flat angles P-C4'-P energy: -7.017
tors. eta vs tors. theta energy: -7.778
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 99
Temperature: 1.100000
Total energy: -96.692316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.692316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.692316 (E_RNA)
where:
Base-Base interactions energy: -66.334
where: short stacking energy: -26.664
Base-Backbone interact. energy: -0.352
local terms energy: -30.006284
where:
bonds (distance) C4'-P energy: -6.371
bonds (distance) P-C4' energy: -8.640
flat angles C4'-P-C4' energy: -5.708
flat angles P-C4'-P energy: -4.201
tors. eta vs tors. theta energy: -5.087
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 99
Temperature: 1.150000
Total energy: -102.304113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.304113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.304113 (E_RNA)
where:
Base-Base interactions energy: -66.832
where: short stacking energy: -24.883
Base-Backbone interact. energy: -1.341
local terms energy: -34.131466
where:
bonds (distance) C4'-P energy: -6.963
bonds (distance) P-C4' energy: -7.109
flat angles C4'-P-C4' energy: -6.908
flat angles P-C4'-P energy: -5.956
tors. eta vs tors. theta energy: -7.196
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 99
Temperature: 1.200000
Total energy: -95.357848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.357848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.357848 (E_RNA)
where:
Base-Base interactions energy: -67.580
where: short stacking energy: -25.469
Base-Backbone interact. energy: -0.058
local terms energy: -27.720299
where:
bonds (distance) C4'-P energy: -5.720
bonds (distance) P-C4' energy: -7.681
flat angles C4'-P-C4' energy: -6.661
flat angles P-C4'-P energy: -2.080
tors. eta vs tors. theta energy: -5.578
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 99
Temperature: 1.250000
Total energy: -101.705613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.705613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.873883 (E_RNA)
where:
Base-Base interactions energy: -66.023
where: short stacking energy: -29.354
Base-Backbone interact. energy: -1.396
local terms energy: -34.454071
where:
bonds (distance) C4'-P energy: -5.278
bonds (distance) P-C4' energy: -7.098
flat angles C4'-P-C4' energy: -7.952
flat angles P-C4'-P energy: -7.039
tors. eta vs tors. theta energy: -7.087
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 99
Temperature: 1.300000
Total energy: -99.488959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.488959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.534386 (E_RNA)
where:
Base-Base interactions energy: -68.612
where: short stacking energy: -31.544
Base-Backbone interact. energy: -0.001
local terms energy: -30.921431
where:
bonds (distance) C4'-P energy: -7.696
bonds (distance) P-C4' energy: -7.889
flat angles C4'-P-C4' energy: -2.531
flat angles P-C4'-P energy: -6.185
tors. eta vs tors. theta energy: -6.622
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -94.435542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.435542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.516718 (E_RNA)
where:
Base-Base interactions energy: -63.085
where: short stacking energy: -24.405
Base-Backbone interact. energy: -0.267
local terms energy: -31.165089
where:
bonds (distance) C4'-P energy: -8.333
bonds (distance) P-C4' energy: -5.280
flat angles C4'-P-C4' energy: -7.582
flat angles P-C4'-P energy: -3.488
tors. eta vs tors. theta energy: -6.482
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -109.750327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.750327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.771271 (E_RNA)
where:
Base-Base interactions energy: -71.689
where: short stacking energy: -31.021
Base-Backbone interact. energy: -1.839
local terms energy: -36.242758
where:
bonds (distance) C4'-P energy: -8.184
bonds (distance) P-C4' energy: -6.793
flat angles C4'-P-C4' energy: -5.948
flat angles P-C4'-P energy: -5.809
tors. eta vs tors. theta energy: -9.508
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 100
Temperature: 0.950000
Total energy: -107.553642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.553642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.593267 (E_RNA)
where:
Base-Base interactions energy: -72.780
where: short stacking energy: -29.953
Base-Backbone interact. energy: -1.829
local terms energy: -32.983627
where:
bonds (distance) C4'-P energy: -7.480
bonds (distance) P-C4' energy: -6.284
flat angles C4'-P-C4' energy: -6.598
flat angles P-C4'-P energy: -6.502
tors. eta vs tors. theta energy: -6.119
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 100
Temperature: 1.000000
Total energy: -102.383722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.383722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.383722 (E_RNA)
where:
Base-Base interactions energy: -69.947
where: short stacking energy: -29.233
Base-Backbone interact. energy: -0.282
local terms energy: -32.153918
where:
bonds (distance) C4'-P energy: -5.000
bonds (distance) P-C4' energy: -8.189
flat angles C4'-P-C4' energy: -7.969
flat angles P-C4'-P energy: -3.586
tors. eta vs tors. theta energy: -7.409
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 100
Temperature: 1.050000
Total energy: -99.821181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.821181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.821181 (E_RNA)
where:
Base-Base interactions energy: -67.044
where: short stacking energy: -28.818
Base-Backbone interact. energy: -0.274
local terms energy: -32.503321
where:
bonds (distance) C4'-P energy: -5.944
bonds (distance) P-C4' energy: -6.147
flat angles C4'-P-C4' energy: -8.240
flat angles P-C4'-P energy: -6.446
tors. eta vs tors. theta energy: -5.726
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 100
Temperature: 1.100000
Total energy: -102.594020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.594020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.594020 (E_RNA)
where:
Base-Base interactions energy: -64.835
where: short stacking energy: -27.021
Base-Backbone interact. energy: -0.002
local terms energy: -37.757404
where:
bonds (distance) C4'-P energy: -8.288
bonds (distance) P-C4' energy: -6.622
flat angles C4'-P-C4' energy: -8.372
flat angles P-C4'-P energy: -6.410
tors. eta vs tors. theta energy: -8.065
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 100
Temperature: 1.150000
Total energy: -99.465542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.465542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.646711 (E_RNA)
where:
Base-Base interactions energy: -67.483
where: short stacking energy: -27.351
Base-Backbone interact. energy: -0.071
local terms energy: -32.092577
where:
bonds (distance) C4'-P energy: -3.523
bonds (distance) P-C4' energy: -8.873
flat angles C4'-P-C4' energy: -7.521
flat angles P-C4'-P energy: -4.700
tors. eta vs tors. theta energy: -7.476
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 100
Temperature: 1.200000
Total energy: -99.553168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.553168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.611296 (E_RNA)
where:
Base-Base interactions energy: -66.144
where: short stacking energy: -24.879
Base-Backbone interact. energy: -0.036
local terms energy: -33.431318
where:
bonds (distance) C4'-P energy: -8.068
bonds (distance) P-C4' energy: -7.935
flat angles C4'-P-C4' energy: -8.851
flat angles P-C4'-P energy: -3.123
tors. eta vs tors. theta energy: -5.455
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 100
Temperature: 1.250000
Total energy: -95.306369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.306369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.357147 (E_RNA)
where:
Base-Base interactions energy: -65.510
where: short stacking energy: -27.323
Base-Backbone interact. energy: -0.006
local terms energy: -29.841061
where:
bonds (distance) C4'-P energy: -4.801
bonds (distance) P-C4' energy: -8.545
flat angles C4'-P-C4' energy: -7.706
flat angles P-C4'-P energy: -2.188
tors. eta vs tors. theta energy: -6.601
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 100
Temperature: 1.300000
Total energy: -94.928506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.928506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.041287 (E_RNA)
where:
Base-Base interactions energy: -62.263
where: short stacking energy: -22.571
Base-Backbone interact. energy: -0.000
local terms energy: -32.778427
where:
bonds (distance) C4'-P energy: -8.805
bonds (distance) P-C4' energy: -8.429
flat angles C4'-P-C4' energy: -8.258
flat angles P-C4'-P energy: -1.753
tors. eta vs tors. theta energy: -5.533
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -91.703584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.703584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.704982 (E_RNA)
where:
Base-Base interactions energy: -63.651
where: short stacking energy: -24.594
Base-Backbone interact. energy: -0.415
local terms energy: -27.639405
where:
bonds (distance) C4'-P energy: -6.938
bonds (distance) P-C4' energy: -6.450
flat angles C4'-P-C4' energy: -6.613
flat angles P-C4'-P energy: -1.742
tors. eta vs tors. theta energy: -5.896
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -107.078773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.078773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.108365 (E_RNA)
where:
Base-Base interactions energy: -68.734
where: short stacking energy: -29.884
Base-Backbone interact. energy: -0.206
local terms energy: -38.169002
where:
bonds (distance) C4'-P energy: -7.873
bonds (distance) P-C4' energy: -8.781
flat angles C4'-P-C4' energy: -9.265
flat angles P-C4'-P energy: -4.719
tors. eta vs tors. theta energy: -7.531
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 101
Temperature: 0.950000
Total energy: -104.200759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.200759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.201949 (E_RNA)
where:
Base-Base interactions energy: -67.854
where: short stacking energy: -25.326
Base-Backbone interact. energy: -1.522
local terms energy: -34.825982
where:
bonds (distance) C4'-P energy: -6.612
bonds (distance) P-C4' energy: -7.365
flat angles C4'-P-C4' energy: -8.015
flat angles P-C4'-P energy: -6.422
tors. eta vs tors. theta energy: -6.413
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 101
Temperature: 1.000000
Total energy: -106.423703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.423703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.442008 (E_RNA)
where:
Base-Base interactions energy: -71.238
where: short stacking energy: -28.603
Base-Backbone interact. energy: -0.057
local terms energy: -35.146758
where:
bonds (distance) C4'-P energy: -3.725
bonds (distance) P-C4' energy: -8.609
flat angles C4'-P-C4' energy: -8.824
flat angles P-C4'-P energy: -4.746
tors. eta vs tors. theta energy: -9.242
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 101
Temperature: 1.050000
Total energy: -102.381623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.381623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.396698 (E_RNA)
where:
Base-Base interactions energy: -63.137
where: short stacking energy: -23.243
Base-Backbone interact. energy: -0.914
local terms energy: -38.345271
where:
bonds (distance) C4'-P energy: -7.676
bonds (distance) P-C4' energy: -8.379
flat angles C4'-P-C4' energy: -9.291
flat angles P-C4'-P energy: -5.238
tors. eta vs tors. theta energy: -7.762
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 101
Temperature: 1.100000
Total energy: -103.148827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.148827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.153941 (E_RNA)
where:
Base-Base interactions energy: -69.052
where: short stacking energy: -26.133
Base-Backbone interact. energy: -0.107
local terms energy: -33.995703
where:
bonds (distance) C4'-P energy: -8.681
bonds (distance) P-C4' energy: -8.898
flat angles C4'-P-C4' energy: -6.580
flat angles P-C4'-P energy: -4.536
tors. eta vs tors. theta energy: -5.301
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 101
Temperature: 1.150000
Total energy: -102.315812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.315812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.374279 (E_RNA)
where:
Base-Base interactions energy: -70.095
where: short stacking energy: -27.614
Base-Backbone interact. energy: -1.505
local terms energy: -30.774696
where:
bonds (distance) C4'-P energy: -5.407
bonds (distance) P-C4' energy: -5.600
flat angles C4'-P-C4' energy: -6.243
flat angles P-C4'-P energy: -5.869
tors. eta vs tors. theta energy: -7.655
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 101
Temperature: 1.200000
Total energy: -101.898543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.898543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.907293 (E_RNA)
where:
Base-Base interactions energy: -65.856
where: short stacking energy: -26.224
Base-Backbone interact. energy: -0.611
local terms energy: -35.440651
where:
bonds (distance) C4'-P energy: -6.370
bonds (distance) P-C4' energy: -8.047
flat angles C4'-P-C4' energy: -7.413
flat angles P-C4'-P energy: -6.166
tors. eta vs tors. theta energy: -7.444
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 101
Temperature: 1.250000
Total energy: -94.032699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.032699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.138617 (E_RNA)
where:
Base-Base interactions energy: -60.573
where: short stacking energy: -25.810
Base-Backbone interact. energy: -0.672
local terms energy: -32.894015
where:
bonds (distance) C4'-P energy: -7.555
bonds (distance) P-C4' energy: -6.646
flat angles C4'-P-C4' energy: -8.232
flat angles P-C4'-P energy: -4.304
tors. eta vs tors. theta energy: -6.157
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 101
Temperature: 1.300000
Total energy: -95.872464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.872464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.872464 (E_RNA)
where:
Base-Base interactions energy: -67.117
where: short stacking energy: -28.226
Base-Backbone interact. energy: -0.626
local terms energy: -28.129297
where:
bonds (distance) C4'-P energy: -7.154
bonds (distance) P-C4' energy: -2.354
flat angles C4'-P-C4' energy: -6.513
flat angles P-C4'-P energy: -5.652
tors. eta vs tors. theta energy: -6.457
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -90.188594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.188594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.630464 (E_RNA)
where:
Base-Base interactions energy: -57.335
where: short stacking energy: -26.838
Base-Backbone interact. energy: -0.000
local terms energy: -33.294747
where:
bonds (distance) C4'-P energy: -6.789
bonds (distance) P-C4' energy: -8.451
flat angles C4'-P-C4' energy: -6.069
flat angles P-C4'-P energy: -3.616
tors. eta vs tors. theta energy: -8.370
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
replica 7 ended at temp. level: 1, temp: 0.900000
for this replica:
moves confirmed at first: 1300034
moves confirmed later: 1461132
all moves confirmed: 2761166
percent of confirmed moves: 1.725729
current total energy: -94.412622
recalc. total energy: -94.412622
replica 5 ended at temp. level: 2, temp: 0.950000
for this replica:
moves confirmed at first: 1356923
moves confirmed later: 1527468
all moves confirmed: 2884391
percent of confirmed moves: 1.802744
current total energy: -96.430851
recalc. total energy: -96.430851
replica 2 ended at temp. level: 3, temp: 1.000000
for this replica:
moves confirmed at first: 1281425
moves confirmed later: 1435823
all moves confirmed: 2717248
percent of confirmed moves: 1.698280
current total energy: -75.663854
recalc. total energy: -75.663854
replica 3 ended at temp. level: 4, temp: 1.050000
for this replica:
moves confirmed at first: 1340106
moves confirmed later: 1505932
all moves confirmed: 2846038
percent of confirmed moves: 1.778774
current total energy: -90.927782
recalc. total energy: -90.927782
replica 6 ended at temp. level: 5, temp: 1.100000
for this replica:
moves confirmed at first: 1321180
moves confirmed later: 1483099
all moves confirmed: 2804279
percent of confirmed moves: 1.752674
current total energy: -74.169996
recalc. total energy: -74.169996
replica 4 ended at temp. level: 6, temp: 1.150000
for this replica:
moves confirmed at first: 1196022
moves confirmed later: 1322965
all moves confirmed: 2518987
percent of confirmed moves: 1.574367
current total energy: -54.533272
recalc. total energy: -54.533272
replica 8 ended at temp. level: 7, temp: 1.200000
for this replica:
moves confirmed at first: 1340442
moves confirmed later: 1515116
all moves confirmed: 2855558
percent of confirmed moves: 1.784724
current total energy: -70.300494
recalc. total energy: -70.300494
replica 10 ended at temp. level: 8, temp: 1.250000
for this replica:
moves confirmed at first: 1339240
moves confirmed later: 1499400
all moves confirmed: 2838640
percent of confirmed moves: 1.774150
current total energy: -78.270130
recalc. total energy: -78.270130
replica 1 ended at temp. level: 9, temp: 1.300000
for this replica:
moves confirmed at first: 1359728
moves confirmed later: 1528624
all moves confirmed: 2888352
percent of confirmed moves: 1.805220
current total energy: -26.162262
recalc. total energy: -26.162262
replica 9 ended at temp. level: 10, temp: 1.350000
for this replica:
moves confirmed at first: 1366544
moves confirmed later: 1539203
all moves confirmed: 2905747
percent of confirmed moves: 1.816092
current total energy: -60.218382
recalc. total energy: -60.218382
out arg RESULTS//1/Tetraloop_10_steps-79af37b2_01
Time of doing 1600000 iterations: 127.251 seconds