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/Tb_BF_WT_bases1-150-6958aecb/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tb_BF_WT_bases1-150-6958aecb/inputs/seq.fa: 1
curr_seq: _UUGUCGUAAGUGUUGCAGUGGUUCCGCGAAGUUUGACGGUGAGCUAUACGCAGAUAUGCGCAGUAUGUUGCAUGACGGCGCGCCUGGCUGAGAAUCACCCUCUCGUGGGUGUUUUCUUGGCUAUACGAUCCCUAACCCUACUAGCUUUCA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UUGUCGUAAGUGUUGCAGUGGUUCCGCGAAGUUUGACGGUGAGCUAUACGCAGAUAUGCGCAGUAUGUUGCAUGACGGCGCGCCUGGCUGAGAAUCACCCUCUCGUGGGUGUUUUCUUGGCUAUACGAUCCCUAACCCUACUAGCUUUCA
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 150 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: 755
n_atoms_counter: 755
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
EntireStructure::rnaStruct limitingSphereRadius : 150.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
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/Tb_BF_WT_bases1-150-6958aecb/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tb_BF_WT_bases1-150-6958aecb/inputs/seq.fa: 1
curr_seq: _UUGUCGUAAGUGUUGCAGUGGUUCCGCGAAGUUUGACGGUGAGCUAUACGCAGAUAUGCGCAGUAUGUUGCAUGACGGCGCGCCUGGCUGAGAAUCACCCUCUCGUGGGUGUUUUCUUGGCUAUACGAUCCCUAACCCUACUAGCUUUCA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UUGUCGUAAGUGUUGCAGUGGUUCCGCGAAGUUUGACGGUGAGCUAUACGCAGAUAUGCGCAGUAUGUUGCAUGACGGCGCGCCUGGCUGAGAAUCACCCUCUCGUGGGUGUUUUCUUGGCUAUACGAUCCCUAACCCUACUAGCUUUCA
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 150 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: 755
n_atoms_counter: 755
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
EntireStructure::rnaStruct limitingSphereRadius : 150.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
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/Tb_BF_WT_bases1-150-6958aecb/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tb_BF_WT_bases1-150-6958aecb/inputs/seq.fa: 1
curr_seq: _UUGUCGUAAGUGUUGCAGUGGUUCCGCGAAGUUUGACGGUGAGCUAUACGCAGAUAUGCGCAGUAUGUUGCAUGACGGCGCGCCUGGCUGAGAAUCACCCUCUCGUGGGUGUUUUCUUGGCUAUACGAUCCCUAACCCUACUAGCUUUCA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UUGUCGUAAGUGUUGCAGUGGUUCCGCGAAGUUUGACGGUGAGCUAUACGCAGAUAUGCGCAGUAUGUUGCAUGACGGCGCGCCUGGCUGAGAAUCACCCUCUCGUGGGUGUUUUCUUGGCUAUACGAUCCCUAACCCUACUAGCUUUCA
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 150 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: 755
n_atoms_counter: 755
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
EntireStructure::rnaStruct limitingSphereRadius : 150.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
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/Tb_BF_WT_bases1-150-6958aecb/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tb_BF_WT_bases1-150-6958aecb/inputs/seq.fa: 1
curr_seq: _UUGUCGUAAGUGUUGCAGUGGUUCCGCGAAGUUUGACGGUGAGCUAUACGCAGAUAUGCGCAGUAUGUUGCAUGACGGCGCGCCUGGCUGAGAAUCACCCUCUCGUGGGUGUUUUCUUGGCUAUACGAUCCCUAACCCUACUAGCUUUCA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UUGUCGUAAGUGUUGCAGUGGUUCCGCGAAGUUUGACGGUGAGCUAUACGCAGAUAUGCGCAGUAUGUUGCAUGACGGCGCGCCUGGCUGAGAAUCACCCUCUCGUGGGUGUUUUCUUGGCUAUACGAUCCCUAACCCUACUAGCUUUCA
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 150 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: 755
n_atoms_counter: 755
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
EntireStructure::rnaStruct limitingSphereRadius : 150.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
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/Tb_BF_WT_bases1-150-6958aecb/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tb_BF_WT_bases1-150-6958aecb/inputs/seq.fa: 1
curr_seq: _UUGUCGUAAGUGUUGCAGUGGUUCCGCGAAGUUUGACGGUGAGCUAUACGCAGAUAUGCGCAGUAUGUUGCAUGACGGCGCGCCUGGCUGAGAAUCACCCUCUCGUGGGUGUUUUCUUGGCUAUACGAUCCCUAACCCUACUAGCUUUCA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UUGUCGUAAGUGUUGCAGUGGUUCCGCGAAGUUUGACGGUGAGCUAUACGCAGAUAUGCGCAGUAUGUUGCAUGACGGCGCGCCUGGCUGAGAAUCACCCUCUCGUGGGUGUUUUCUUGGCUAUACGAUCCCUAACCCUACUAGCUUUCA
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 150 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: 755
n_atoms_counter: 755
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
EntireStructure::rnaStruct limitingSphereRadius : 150.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
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/Tb_BF_WT_bases1-150-6958aecb/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tb_BF_WT_bases1-150-6958aecb/inputs/seq.fa: 1
curr_seq: _UUGUCGUAAGUGUUGCAGUGGUUCCGCGAAGUUUGACGGUGAGCUAUACGCAGAUAUGCGCAGUAUGUUGCAUGACGGCGCGCCUGGCUGAGAAUCACCCUCUCGUGGGUGUUUUCUUGGCUAUACGAUCCCUAACCCUACUAGCUUUCA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UUGUCGUAAGUGUUGCAGUGGUUCCGCGAAGUUUGACGGUGAGCUAUACGCAGAUAUGCGCAGUAUGUUGCAUGACGGCGCGCCUGGCUGAGAAUCACCCUCUCGUGGGUGUUUUCUUGGCUAUACGAUCCCUAACCCUACUAGCUUUCA
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 150 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: 755
n_atoms_counter: 755
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
EntireStructure::rnaStruct limitingSphereRadius : 150.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
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/Tb_BF_WT_bases1-150-6958aecb/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tb_BF_WT_bases1-150-6958aecb/inputs/seq.fa: 1
curr_seq: _UUGUCGUAAGUGUUGCAGUGGUUCCGCGAAGUUUGACGGUGAGCUAUACGCAGAUAUGCGCAGUAUGUUGCAUGACGGCGCGCCUGGCUGAGAAUCACCCUCUCGUGGGUGUUUUCUUGGCUAUACGAUCCCUAACCCUACUAGCUUUCA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UUGUCGUAAGUGUUGCAGUGGUUCCGCGAAGUUUGACGGUGAGCUAUACGCAGAUAUGCGCAGUAUGUUGCAUGACGGCGCGCCUGGCUGAGAAUCACCCUCUCGUGGGUGUUUUCUUGGCUAUACGAUCCCUAACCCUACUAGCUUUCA
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 150 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: 755
n_atoms_counter: 755
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
EntireStructure::rnaStruct limitingSphereRadius : 150.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
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/Tb_BF_WT_bases1-150-6958aecb/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tb_BF_WT_bases1-150-6958aecb/inputs/seq.fa: 1
curr_seq: _UUGUCGUAAGUGUUGCAGUGGUUCCGCGAAGUUUGACGGUGAGCUAUACGCAGAUAUGCGCAGUAUGUUGCAUGACGGCGCGCCUGGCUGAGAAUCACCCUCUCGUGGGUGUUUUCUUGGCUAUACGAUCCCUAACCCUACUAGCUUUCA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UUGUCGUAAGUGUUGCAGUGGUUCCGCGAAGUUUGACGGUGAGCUAUACGCAGAUAUGCGCAGUAUGUUGCAUGACGGCGCGCCUGGCUGAGAAUCACCCUCUCGUGGGUGUUUUCUUGGCUAUACGAUCCCUAACCCUACUAGCUUUCA
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 150 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: 755
n_atoms_counter: 755
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
EntireStructure::rnaStruct limitingSphereRadius : 150.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
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/Tb_BF_WT_bases1-150-6958aecb/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tb_BF_WT_bases1-150-6958aecb/inputs/seq.fa: 1
curr_seq: _UUGUCGUAAGUGUUGCAGUGGUUCCGCGAAGUUUGACGGUGAGCUAUACGCAGAUAUGCGCAGUAUGUUGCAUGACGGCGCGCCUGGCUGAGAAUCACCCUCUCGUGGGUGUUUUCUUGGCUAUACGAUCCCUAACCCUACUAGCUUUCA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UUGUCGUAAGUGUUGCAGUGGUUCCGCGAAGUUUGACGGUGAGCUAUACGCAGAUAUGCGCAGUAUGUUGCAUGACGGCGCGCCUGGCUGAGAAUCACCCUCUCGUGGGUGUUUUCUUGGCUAUACGAUCCCUAACCCUACUAGCUUUCA
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 150 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: 755
n_atoms_counter: 755
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
EntireStructure::rnaStruct limitingSphereRadius : 150.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
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/Tb_BF_WT_bases1-150-6958aecb/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tb_BF_WT_bases1-150-6958aecb/inputs/seq.fa: 1
curr_seq: _UUGUCGUAAGUGUUGCAGUGGUUCCGCGAAGUUUGACGGUGAGCUAUACGCAGAUAUGCGCAGUAUGUUGCAUGACGGCGCGCCUGGCUGAGAAUCACCCUCUCGUGGGUGUUUUCUUGGCUAUACGAUCCCUAACCCUACUAGCUUUCA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UUGUCGUAAGUGUUGCAGUGGUUCCGCGAAGUUUGACGGUGAGCUAUACGCAGAUAUGCGCAGUAUGUUGCAUGACGGCGCGCCUGGCUGAGAAUCACCCUCUCGUGGGUGUUUUCUUGGCUAUACGAUCCCUAACCCUACUAGCUUUCA
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 150 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: 755
n_atoms_counter: 755
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
EntireStructure::rnaStruct limitingSphereRadius : 150.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
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: -550.743969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.743969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.243969 (E_RNA)
where:
Base-Base interactions energy: -4.297
where: short stacking energy: -4.297
Base-Backbone interact. energy: -0.000
local terms energy: -583.947120
where:
bonds (distance) C4'-P energy: -145.737
bonds (distance) P-C4' energy: -135.092
flat angles C4'-P-C4' energy: -110.134
flat angles P-C4'-P energy: -125.981
tors. eta vs tors. theta energy: -67.003
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -550.743969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.743969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.243969 (E_RNA)
where:
Base-Base interactions energy: -4.297
where: short stacking energy: -4.297
Base-Backbone interact. energy: -0.000
local terms energy: -583.947120
where:
bonds (distance) C4'-P energy: -145.737
bonds (distance) P-C4' energy: -135.092
flat angles C4'-P-C4' energy: -110.134
flat angles P-C4'-P energy: -125.981
tors. eta vs tors. theta energy: -67.003
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -550.743969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.743969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.243969 (E_RNA)
where:
Base-Base interactions energy: -4.297
where: short stacking energy: -4.297
Base-Backbone interact. energy: -0.000
local terms energy: -583.947120
where:
bonds (distance) C4'-P energy: -145.737
bonds (distance) P-C4' energy: -135.092
flat angles C4'-P-C4' energy: -110.134
flat angles P-C4'-P energy: -125.981
tors. eta vs tors. theta energy: -67.003
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -550.743969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.743969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.243969 (E_RNA)
where:
Base-Base interactions energy: -4.297
where: short stacking energy: -4.297
Base-Backbone interact. energy: -0.000
local terms energy: -583.947120
where:
bonds (distance) C4'-P energy: -145.737
bonds (distance) P-C4' energy: -135.092
flat angles C4'-P-C4' energy: -110.134
flat angles P-C4'-P energy: -125.981
tors. eta vs tors. theta energy: -67.003
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -550.743969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.743969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.243969 (E_RNA)
where:
Base-Base interactions energy: -4.297
where: short stacking energy: -4.297
Base-Backbone interact. energy: -0.000
local terms energy: -583.947120
where:
bonds (distance) C4'-P energy: -145.737
bonds (distance) P-C4' energy: -135.092
flat angles C4'-P-C4' energy: -110.134
flat angles P-C4'-P energy: -125.981
tors. eta vs tors. theta energy: -67.003
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -550.743969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.743969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.243969 (E_RNA)
where:
Base-Base interactions energy: -4.297
where: short stacking energy: -4.297
Base-Backbone interact. energy: -0.000
local terms energy: -583.947120
where:
bonds (distance) C4'-P energy: -145.737
bonds (distance) P-C4' energy: -135.092
flat angles C4'-P-C4' energy: -110.134
flat angles P-C4'-P energy: -125.981
tors. eta vs tors. theta energy: -67.003
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -550.743969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.743969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.243969 (E_RNA)
where:
Base-Base interactions energy: -4.297
where: short stacking energy: -4.297
Base-Backbone interact. energy: -0.000
local terms energy: -583.947120
where:
bonds (distance) C4'-P energy: -145.737
bonds (distance) P-C4' energy: -135.092
flat angles C4'-P-C4' energy: -110.134
flat angles P-C4'-P energy: -125.981
tors. eta vs tors. theta energy: -67.003
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -550.743969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.743969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.243969 (E_RNA)
where:
Base-Base interactions energy: -4.297
where: short stacking energy: -4.297
Base-Backbone interact. energy: -0.000
local terms energy: -583.947120
where:
bonds (distance) C4'-P energy: -145.737
bonds (distance) P-C4' energy: -135.092
flat angles C4'-P-C4' energy: -110.134
flat angles P-C4'-P energy: -125.981
tors. eta vs tors. theta energy: -67.003
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -550.743969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.743969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.243969 (E_RNA)
where:
Base-Base interactions energy: -4.297
where: short stacking energy: -4.297
Base-Backbone interact. energy: -0.000
local terms energy: -583.947120
where:
bonds (distance) C4'-P energy: -145.737
bonds (distance) P-C4' energy: -135.092
flat angles C4'-P-C4' energy: -110.134
flat angles P-C4'-P energy: -125.981
tors. eta vs tors. theta energy: -67.003
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -550.743969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.743969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.243969 (E_RNA)
where:
Base-Base interactions energy: -4.297
where: short stacking energy: -4.297
Base-Backbone interact. energy: -0.000
local terms energy: -583.947120
where:
bonds (distance) C4'-P energy: -145.737
bonds (distance) P-C4' energy: -135.092
flat angles C4'-P-C4' energy: -110.134
flat angles P-C4'-P energy: -125.981
tors. eta vs tors. theta energy: -67.003
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -714.874259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.874259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.374259 (E_RNA)
where:
Base-Base interactions energy: -328.202
where: short stacking energy: -314.734
Base-Backbone interact. energy: 0.213
local terms energy: -424.385250
where:
bonds (distance) C4'-P energy: -96.328
bonds (distance) P-C4' energy: -99.393
flat angles C4'-P-C4' energy: -98.435
flat angles P-C4'-P energy: -56.461
tors. eta vs tors. theta energy: -73.769
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -685.320414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.320414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.820414 (E_RNA)
where:
Base-Base interactions energy: -314.008
where: short stacking energy: -310.862
Base-Backbone interact. energy: -0.370
local terms energy: -408.442493
where:
bonds (distance) C4'-P energy: -89.789
bonds (distance) P-C4' energy: -98.346
flat angles C4'-P-C4' energy: -97.440
flat angles P-C4'-P energy: -55.377
tors. eta vs tors. theta energy: -67.490
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -638.719631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.719631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.219631 (E_RNA)
where:
Base-Base interactions energy: -281.936
where: short stacking energy: -268.871
Base-Backbone interact. energy: -0.579
local terms energy: -393.704811
where:
bonds (distance) C4'-P energy: -83.578
bonds (distance) P-C4' energy: -88.703
flat angles C4'-P-C4' energy: -96.950
flat angles P-C4'-P energy: -60.336
tors. eta vs tors. theta energy: -64.138
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -591.640885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.640885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.140885 (E_RNA)
where:
Base-Base interactions energy: -252.340
where: short stacking energy: -250.697
Base-Backbone interact. energy: -0.050
local terms energy: -376.750994
where:
bonds (distance) C4'-P energy: -81.486
bonds (distance) P-C4' energy: -87.048
flat angles C4'-P-C4' energy: -82.951
flat angles P-C4'-P energy: -61.016
tors. eta vs tors. theta energy: -64.249
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -558.565244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.565244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.065244 (E_RNA)
where:
Base-Base interactions energy: -77.691
where: short stacking energy: -77.691
Base-Backbone interact. energy: -0.000
local terms energy: -518.374370
where:
bonds (distance) C4'-P energy: -109.427
bonds (distance) P-C4' energy: -105.900
flat angles C4'-P-C4' energy: -110.774
flat angles P-C4'-P energy: -116.035
tors. eta vs tors. theta energy: -76.238
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -563.269907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.269907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.769907 (E_RNA)
where:
Base-Base interactions energy: -235.137
where: short stacking energy: -234.035
Base-Backbone interact. energy: 0.231
local terms energy: -365.863984
where:
bonds (distance) C4'-P energy: -86.937
bonds (distance) P-C4' energy: -82.398
flat angles C4'-P-C4' energy: -88.052
flat angles P-C4'-P energy: -51.118
tors. eta vs tors. theta energy: -57.359
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -559.041710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.041710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.541710 (E_RNA)
where:
Base-Base interactions energy: -33.375
where: short stacking energy: -33.375
Base-Backbone interact. energy: -0.000
local terms energy: -563.166090
where:
bonds (distance) C4'-P energy: -134.192
bonds (distance) P-C4' energy: -124.567
flat angles C4'-P-C4' energy: -110.993
flat angles P-C4'-P energy: -122.420
tors. eta vs tors. theta energy: -70.993
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -554.499683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.499683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.999683 (E_RNA)
where:
Base-Base interactions energy: -16.552
where: short stacking energy: -16.552
Base-Backbone interact. energy: -0.000
local terms energy: -575.447760
where:
bonds (distance) C4'-P energy: -139.879
bonds (distance) P-C4' energy: -132.391
flat angles C4'-P-C4' energy: -110.425
flat angles P-C4'-P energy: -124.580
tors. eta vs tors. theta energy: -68.172
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -553.525027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.525027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.025027 (E_RNA)
where:
Base-Base interactions energy: -18.589
where: short stacking energy: -18.589
Base-Backbone interact. energy: -0.000
local terms energy: -572.435813
where:
bonds (distance) C4'-P energy: -139.408
bonds (distance) P-C4' energy: -130.366
flat angles C4'-P-C4' energy: -110.495
flat angles P-C4'-P energy: -123.954
tors. eta vs tors. theta energy: -68.213
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -553.205409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.205409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.705409 (E_RNA)
where:
Base-Base interactions energy: -20.715
where: short stacking energy: -20.715
Base-Backbone interact. energy: -0.000
local terms energy: -569.990512
where:
bonds (distance) C4'-P energy: -140.579
bonds (distance) P-C4' energy: -127.731
flat angles C4'-P-C4' energy: -109.822
flat angles P-C4'-P energy: -124.018
tors. eta vs tors. theta energy: -67.840
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -800.872590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.872590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.372590 (E_RNA)
where:
Base-Base interactions energy: -417.616
where: short stacking energy: -327.203
Base-Backbone interact. energy: 0.265
local terms energy: -421.021966
where:
bonds (distance) C4'-P energy: -95.283
bonds (distance) P-C4' energy: -94.561
flat angles C4'-P-C4' energy: -90.962
flat angles P-C4'-P energy: -60.266
tors. eta vs tors. theta energy: -79.950
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 3
Temperature: 0.950000
Total energy: -691.834035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.834035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.334035 (E_RNA)
where:
Base-Base interactions energy: -333.931
where: short stacking energy: -286.113
Base-Backbone interact. energy: -0.746
local terms energy: -394.657320
where:
bonds (distance) C4'-P energy: -79.220
bonds (distance) P-C4' energy: -94.038
flat angles C4'-P-C4' energy: -91.184
flat angles P-C4'-P energy: -61.609
tors. eta vs tors. theta energy: -68.605
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 3
Temperature: 1.000000
Total energy: -666.661540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.661540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.161540 (E_RNA)
where:
Base-Base interactions energy: -315.207
where: short stacking energy: -265.812
Base-Backbone interact. energy: 1.462
local terms energy: -390.416178
where:
bonds (distance) C4'-P energy: -80.778
bonds (distance) P-C4' energy: -98.679
flat angles C4'-P-C4' energy: -97.625
flat angles P-C4'-P energy: -62.801
tors. eta vs tors. theta energy: -50.533
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -590.635029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.635029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.135029 (E_RNA)
where:
Base-Base interactions energy: -275.777
where: short stacking energy: -216.264
Base-Backbone interact. energy: -1.602
local terms energy: -350.756697
where:
bonds (distance) C4'-P energy: -95.022
bonds (distance) P-C4' energy: -82.667
flat angles C4'-P-C4' energy: -87.486
flat angles P-C4'-P energy: -53.974
tors. eta vs tors. theta energy: -31.608
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -579.263116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.263116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.763116 (E_RNA)
where:
Base-Base interactions energy: -296.204
where: short stacking energy: -199.996
Base-Backbone interact. energy: -2.673
local terms energy: -317.886146
where:
bonds (distance) C4'-P energy: -79.709
bonds (distance) P-C4' energy: -88.935
flat angles C4'-P-C4' energy: -81.549
flat angles P-C4'-P energy: -43.467
tors. eta vs tors. theta energy: -24.227
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 3
Temperature: 1.150000
Total energy: -494.622799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.622799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.122799 (E_RNA)
where:
Base-Base interactions energy: -203.871
where: short stacking energy: -180.703
Base-Backbone interact. energy: -1.117
local terms energy: -327.134493
where:
bonds (distance) C4'-P energy: -79.025
bonds (distance) P-C4' energy: -90.008
flat angles C4'-P-C4' energy: -84.682
flat angles P-C4'-P energy: -52.681
tors. eta vs tors. theta energy: -20.738
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 3
Temperature: 1.200000
Total energy: -462.777334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.777334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.277334 (E_RNA)
where:
Base-Base interactions energy: -183.594
where: short stacking energy: -168.888
Base-Backbone interact. energy: -0.970
local terms energy: -315.714152
where:
bonds (distance) C4'-P energy: -83.967
bonds (distance) P-C4' energy: -88.513
flat angles C4'-P-C4' energy: -79.322
flat angles P-C4'-P energy: -47.073
tors. eta vs tors. theta energy: -16.840
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 3
Temperature: 1.250000
Total energy: -472.359514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.359514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.859514 (E_RNA)
where:
Base-Base interactions energy: -238.908
where: short stacking energy: -174.396
Base-Backbone interact. energy: 0.177
local terms energy: -271.127810
where:
bonds (distance) C4'-P energy: -73.214
bonds (distance) P-C4' energy: -87.132
flat angles C4'-P-C4' energy: -68.815
flat angles P-C4'-P energy: -36.894
tors. eta vs tors. theta energy: -5.073
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 3
Temperature: 1.300000
Total energy: -370.109122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.109122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.609122 (E_RNA)
where:
Base-Base interactions energy: -121.661
where: short stacking energy: -108.248
Base-Backbone interact. energy: 2.449
local terms energy: -288.397062
where:
bonds (distance) C4'-P energy: -75.478
bonds (distance) P-C4' energy: -92.513
flat angles C4'-P-C4' energy: -66.389
flat angles P-C4'-P energy: -56.449
tors. eta vs tors. theta energy: 2.433
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -329.662893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.662893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.162893 (E_RNA)
where:
Base-Base interactions energy: -126.008
where: short stacking energy: -111.107
Base-Backbone interact. energy: 1.515
local terms energy: -242.670650
where:
bonds (distance) C4'-P energy: -71.150
bonds (distance) P-C4' energy: -74.892
flat angles C4'-P-C4' energy: -60.203
flat angles P-C4'-P energy: -48.385
tors. eta vs tors. theta energy: 11.960
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -836.353247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.353247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.853247 (E_RNA)
where:
Base-Base interactions energy: -451.030
where: short stacking energy: -327.034
Base-Backbone interact. energy: -1.308
local terms energy: -421.515329
where:
bonds (distance) C4'-P energy: -94.722
bonds (distance) P-C4' energy: -96.453
flat angles C4'-P-C4' energy: -93.047
flat angles P-C4'-P energy: -61.118
tors. eta vs tors. theta energy: -76.176
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 4
Temperature: 0.950000
Total energy: -794.860702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.860702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.360702 (E_RNA)
where:
Base-Base interactions energy: -426.016
where: short stacking energy: -320.721
Base-Backbone interact. energy: -0.254
local terms energy: -406.090634
where:
bonds (distance) C4'-P energy: -82.956
bonds (distance) P-C4' energy: -96.853
flat angles C4'-P-C4' energy: -90.722
flat angles P-C4'-P energy: -55.144
tors. eta vs tors. theta energy: -80.416
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 4
Temperature: 1.000000
Total energy: -687.220865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.220865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.720865 (E_RNA)
where:
Base-Base interactions energy: -342.983
where: short stacking energy: -284.223
Base-Backbone interact. energy: -1.420
local terms energy: -380.318199
where:
bonds (distance) C4'-P energy: -88.700
bonds (distance) P-C4' energy: -86.124
flat angles C4'-P-C4' energy: -92.590
flat angles P-C4'-P energy: -56.185
tors. eta vs tors. theta energy: -56.718
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 4
Temperature: 1.050000
Total energy: -623.251355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.251355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.751355 (E_RNA)
where:
Base-Base interactions energy: -298.048
where: short stacking energy: -222.848
Base-Backbone interact. energy: -2.279
local terms energy: -360.424272
where:
bonds (distance) C4'-P energy: -76.138
bonds (distance) P-C4' energy: -94.836
flat angles C4'-P-C4' energy: -88.406
flat angles P-C4'-P energy: -58.266
tors. eta vs tors. theta energy: -42.778
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 4
Temperature: 1.100000
Total energy: -602.666520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.666520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.166520 (E_RNA)
where:
Base-Base interactions energy: -307.810
where: short stacking energy: -215.780
Base-Backbone interact. energy: -0.363
local terms energy: -331.993429
where:
bonds (distance) C4'-P energy: -88.999
bonds (distance) P-C4' energy: -77.484
flat angles C4'-P-C4' energy: -85.318
flat angles P-C4'-P energy: -47.560
tors. eta vs tors. theta energy: -32.633
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 4
Temperature: 1.150000
Total energy: -592.433330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.433330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.933330 (E_RNA)
where:
Base-Base interactions energy: -299.520
where: short stacking energy: -226.655
Base-Backbone interact. energy: -0.879
local terms energy: -329.535164
where:
bonds (distance) C4'-P energy: -83.736
bonds (distance) P-C4' energy: -95.644
flat angles C4'-P-C4' energy: -76.900
flat angles P-C4'-P energy: -48.633
tors. eta vs tors. theta energy: -24.622
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 4
Temperature: 1.200000
Total energy: -550.465930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.465930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.965930 (E_RNA)
where:
Base-Base interactions energy: -262.043
where: short stacking energy: -203.013
Base-Backbone interact. energy: 2.249
local terms energy: -328.171399
where:
bonds (distance) C4'-P energy: -74.277
bonds (distance) P-C4' energy: -83.498
flat angles C4'-P-C4' energy: -84.328
flat angles P-C4'-P energy: -48.198
tors. eta vs tors. theta energy: -37.870
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 4
Temperature: 1.250000
Total energy: -481.719787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.719787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.219787 (E_RNA)
where:
Base-Base interactions energy: -230.657
where: short stacking energy: -168.522
Base-Backbone interact. energy: 0.448
local terms energy: -289.009968
where:
bonds (distance) C4'-P energy: -74.901
bonds (distance) P-C4' energy: -95.150
flat angles C4'-P-C4' energy: -86.652
flat angles P-C4'-P energy: -21.388
tors. eta vs tors. theta energy: -10.920
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 4
Temperature: 1.300000
Total energy: -384.468898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.468898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.968898 (E_RNA)
where:
Base-Base interactions energy: -176.923
where: short stacking energy: -130.929
Base-Backbone interact. energy: -2.482
local terms energy: -242.564177
where:
bonds (distance) C4'-P energy: -77.330
bonds (distance) P-C4' energy: -79.636
flat angles C4'-P-C4' energy: -64.301
flat angles P-C4'-P energy: -33.609
tors. eta vs tors. theta energy: 12.312
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -303.859127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.859127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.359127 (E_RNA)
where:
Base-Base interactions energy: -103.609
where: short stacking energy: -87.400
Base-Backbone interact. energy: 4.593
local terms energy: -242.343318
where:
bonds (distance) C4'-P energy: -72.694
bonds (distance) P-C4' energy: -82.662
flat angles C4'-P-C4' energy: -65.243
flat angles P-C4'-P energy: -32.593
tors. eta vs tors. theta energy: 10.848
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -931.012727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.012727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.512727 (E_RNA)
where:
Base-Base interactions energy: -520.227
where: short stacking energy: -335.487
Base-Backbone interact. energy: -0.963
local terms energy: -447.322968
where:
bonds (distance) C4'-P energy: -103.167
bonds (distance) P-C4' energy: -94.908
flat angles C4'-P-C4' energy: -99.367
flat angles P-C4'-P energy: -59.991
tors. eta vs tors. theta energy: -89.890
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 5
Temperature: 0.950000
Total energy: -801.204423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.204423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.704423 (E_RNA)
where:
Base-Base interactions energy: -429.652
where: short stacking energy: -289.940
Base-Backbone interact. energy: -1.074
local terms energy: -407.978533
where:
bonds (distance) C4'-P energy: -100.814
bonds (distance) P-C4' energy: -85.211
flat angles C4'-P-C4' energy: -100.323
flat angles P-C4'-P energy: -64.978
tors. eta vs tors. theta energy: -56.653
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 5
Temperature: 1.000000
Total energy: -737.424576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.424576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.924576 (E_RNA)
where:
Base-Base interactions energy: -409.454
where: short stacking energy: -271.317
Base-Backbone interact. energy: -1.764
local terms energy: -363.706294
where:
bonds (distance) C4'-P energy: -92.270
bonds (distance) P-C4' energy: -82.302
flat angles C4'-P-C4' energy: -84.373
flat angles P-C4'-P energy: -52.683
tors. eta vs tors. theta energy: -52.079
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 5
Temperature: 1.050000
Total energy: -717.264698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.264698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.764698 (E_RNA)
where:
Base-Base interactions energy: -380.664
where: short stacking energy: -253.306
Base-Backbone interact. energy: -1.383
local terms energy: -372.717961
where:
bonds (distance) C4'-P energy: -69.493
bonds (distance) P-C4' energy: -97.517
flat angles C4'-P-C4' energy: -95.467
flat angles P-C4'-P energy: -64.285
tors. eta vs tors. theta energy: -45.957
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 5
Temperature: 1.100000
Total energy: -583.002541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.002541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.502541 (E_RNA)
where:
Base-Base interactions energy: -294.949
where: short stacking energy: -213.623
Base-Backbone interact. energy: -3.397
local terms energy: -322.156741
where:
bonds (distance) C4'-P energy: -82.388
bonds (distance) P-C4' energy: -85.149
flat angles C4'-P-C4' energy: -75.813
flat angles P-C4'-P energy: -50.371
tors. eta vs tors. theta energy: -28.436
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 5
Temperature: 1.150000
Total energy: -618.743560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.743560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.243560 (E_RNA)
where:
Base-Base interactions energy: -358.994
where: short stacking energy: -219.415
Base-Backbone interact. energy: -1.764
local terms energy: -295.486089
where:
bonds (distance) C4'-P energy: -81.894
bonds (distance) P-C4' energy: -79.432
flat angles C4'-P-C4' energy: -65.383
flat angles P-C4'-P energy: -50.879
tors. eta vs tors. theta energy: -17.898
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 5
Temperature: 1.200000
Total energy: -575.970603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.970603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.470603 (E_RNA)
where:
Base-Base interactions energy: -322.268
where: short stacking energy: -209.528
Base-Backbone interact. energy: -1.438
local terms energy: -289.764592
where:
bonds (distance) C4'-P energy: -69.915
bonds (distance) P-C4' energy: -79.143
flat angles C4'-P-C4' energy: -66.424
flat angles P-C4'-P energy: -45.995
tors. eta vs tors. theta energy: -28.287
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 5
Temperature: 1.250000
Total energy: -457.894651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.894651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.394651 (E_RNA)
where:
Base-Base interactions energy: -221.151
where: short stacking energy: -165.037
Base-Backbone interact. energy: 0.866
local terms energy: -275.110095
where:
bonds (distance) C4'-P energy: -60.768
bonds (distance) P-C4' energy: -96.401
flat angles C4'-P-C4' energy: -68.931
flat angles P-C4'-P energy: -40.423
tors. eta vs tors. theta energy: -8.587
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 5
Temperature: 1.300000
Total energy: -372.489377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.489377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.989377 (E_RNA)
where:
Base-Base interactions energy: -141.224
where: short stacking energy: -133.414
Base-Backbone interact. energy: 0.794
local terms energy: -269.559001
where:
bonds (distance) C4'-P energy: -79.413
bonds (distance) P-C4' energy: -87.897
flat angles C4'-P-C4' energy: -66.127
flat angles P-C4'-P energy: -35.654
tors. eta vs tors. theta energy: -0.469
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -349.812631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.812631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.312631 (E_RNA)
where:
Base-Base interactions energy: -137.803
where: short stacking energy: -103.886
Base-Backbone interact. energy: -2.100
local terms energy: -247.409601
where:
bonds (distance) C4'-P energy: -81.411
bonds (distance) P-C4' energy: -89.033
flat angles C4'-P-C4' energy: -74.080
flat angles P-C4'-P energy: -29.380
tors. eta vs tors. theta energy: 26.494
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -938.529065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.529065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.029065 (E_RNA)
where:
Base-Base interactions energy: -520.614
where: short stacking energy: -349.171
Base-Backbone interact. energy: -0.283
local terms energy: -455.132418
where:
bonds (distance) C4'-P energy: -94.983
bonds (distance) P-C4' energy: -100.863
flat angles C4'-P-C4' energy: -104.508
flat angles P-C4'-P energy: -66.759
tors. eta vs tors. theta energy: -88.020
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 6
Temperature: 0.950000
Total energy: -831.141007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.141007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.641007 (E_RNA)
where:
Base-Base interactions energy: -447.746
where: short stacking energy: -302.404
Base-Backbone interact. energy: -0.580
local terms energy: -420.314648
where:
bonds (distance) C4'-P energy: -89.088
bonds (distance) P-C4' energy: -93.668
flat angles C4'-P-C4' energy: -98.579
flat angles P-C4'-P energy: -60.075
tors. eta vs tors. theta energy: -78.905
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 6
Temperature: 1.000000
Total energy: -898.624064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.624064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.124064 (E_RNA)
where:
Base-Base interactions energy: -542.927
where: short stacking energy: -310.018
Base-Backbone interact. energy: 1.044
local terms energy: -394.240887
where:
bonds (distance) C4'-P energy: -80.745
bonds (distance) P-C4' energy: -88.087
flat angles C4'-P-C4' energy: -84.335
flat angles P-C4'-P energy: -63.702
tors. eta vs tors. theta energy: -77.371
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 6
Temperature: 1.050000
Total energy: -737.262960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.262960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.762960 (E_RNA)
where:
Base-Base interactions energy: -419.430
where: short stacking energy: -272.459
Base-Backbone interact. energy: 0.240
local terms energy: -355.573163
where:
bonds (distance) C4'-P energy: -85.405
bonds (distance) P-C4' energy: -100.141
flat angles C4'-P-C4' energy: -94.424
flat angles P-C4'-P energy: -43.961
tors. eta vs tors. theta energy: -31.642
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 6
Temperature: 1.100000
Total energy: -652.193713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.193713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.693713 (E_RNA)
where:
Base-Base interactions energy: -339.247
where: short stacking energy: -227.582
Base-Backbone interact. energy: 1.948
local terms energy: -352.394751
where:
bonds (distance) C4'-P energy: -70.206
bonds (distance) P-C4' energy: -99.778
flat angles C4'-P-C4' energy: -82.644
flat angles P-C4'-P energy: -59.615
tors. eta vs tors. theta energy: -40.153
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 6
Temperature: 1.150000
Total energy: -621.843263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.843263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.343263 (E_RNA)
where:
Base-Base interactions energy: -332.206
where: short stacking energy: -196.939
Base-Backbone interact. energy: -0.419
local terms energy: -326.717647
where:
bonds (distance) C4'-P energy: -80.667
bonds (distance) P-C4' energy: -96.021
flat angles C4'-P-C4' energy: -84.498
flat angles P-C4'-P energy: -56.420
tors. eta vs tors. theta energy: -9.112
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -640.597950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.597950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.097950 (E_RNA)
where:
Base-Base interactions energy: -372.369
where: short stacking energy: -228.727
Base-Backbone interact. energy: -0.001
local terms energy: -305.728368
where:
bonds (distance) C4'-P energy: -74.861
bonds (distance) P-C4' energy: -91.607
flat angles C4'-P-C4' energy: -75.146
flat angles P-C4'-P energy: -40.334
tors. eta vs tors. theta energy: -23.779
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 6
Temperature: 1.250000
Total energy: -466.145925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.145925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.645925 (E_RNA)
where:
Base-Base interactions energy: -237.387
where: short stacking energy: -166.183
Base-Backbone interact. energy: -2.935
local terms energy: -263.323539
where:
bonds (distance) C4'-P energy: -66.669
bonds (distance) P-C4' energy: -72.672
flat angles C4'-P-C4' energy: -80.794
flat angles P-C4'-P energy: -39.573
tors. eta vs tors. theta energy: -3.615
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -373.158528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.158528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.658528 (E_RNA)
where:
Base-Base interactions energy: -133.447
where: short stacking energy: -125.849
Base-Backbone interact. energy: 0.715
local terms energy: -277.926742
where:
bonds (distance) C4'-P energy: -81.099
bonds (distance) P-C4' energy: -94.003
flat angles C4'-P-C4' energy: -60.805
flat angles P-C4'-P energy: -35.625
tors. eta vs tors. theta energy: -6.395
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -424.879041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.879041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.379041 (E_RNA)
where:
Base-Base interactions energy: -211.441
where: short stacking energy: -145.918
Base-Backbone interact. energy: 0.400
local terms energy: -251.337823
where:
bonds (distance) C4'-P energy: -66.470
bonds (distance) P-C4' energy: -77.946
flat angles C4'-P-C4' energy: -72.471
flat angles P-C4'-P energy: -45.016
tors. eta vs tors. theta energy: 10.565
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -967.970471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.970471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.470471 (E_RNA)
where:
Base-Base interactions energy: -574.084
where: short stacking energy: -358.286
Base-Backbone interact. energy: 1.052
local terms energy: -432.437734
where:
bonds (distance) C4'-P energy: -82.390
bonds (distance) P-C4' energy: -103.845
flat angles C4'-P-C4' energy: -87.834
flat angles P-C4'-P energy: -67.124
tors. eta vs tors. theta energy: -91.245
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 7
Temperature: 0.950000
Total energy: -868.235672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.235672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.735672 (E_RNA)
where:
Base-Base interactions energy: -496.892
where: short stacking energy: -322.481
Base-Backbone interact. energy: -0.271
local terms energy: -408.572574
where:
bonds (distance) C4'-P energy: -86.649
bonds (distance) P-C4' energy: -101.619
flat angles C4'-P-C4' energy: -76.251
flat angles P-C4'-P energy: -61.038
tors. eta vs tors. theta energy: -83.015
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 7
Temperature: 1.000000
Total energy: -895.611606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.611606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.111606 (E_RNA)
where:
Base-Base interactions energy: -543.573
where: short stacking energy: -288.142
Base-Backbone interact. energy: -0.638
local terms energy: -388.901275
where:
bonds (distance) C4'-P energy: -79.994
bonds (distance) P-C4' energy: -92.722
flat angles C4'-P-C4' energy: -98.448
flat angles P-C4'-P energy: -57.994
tors. eta vs tors. theta energy: -59.743
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -793.915208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.915208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.415208 (E_RNA)
where:
Base-Base interactions energy: -465.843
where: short stacking energy: -249.599
Base-Backbone interact. energy: -0.005
local terms energy: -365.567636
where:
bonds (distance) C4'-P energy: -75.562
bonds (distance) P-C4' energy: -93.206
flat angles C4'-P-C4' energy: -88.697
flat angles P-C4'-P energy: -60.699
tors. eta vs tors. theta energy: -47.405
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 7
Temperature: 1.100000
Total energy: -717.723787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.723787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.223787 (E_RNA)
where:
Base-Base interactions energy: -412.001
where: short stacking energy: -253.389
Base-Backbone interact. energy: 2.351
local terms energy: -345.573511
where:
bonds (distance) C4'-P energy: -74.952
bonds (distance) P-C4' energy: -82.909
flat angles C4'-P-C4' energy: -72.366
flat angles P-C4'-P energy: -60.188
tors. eta vs tors. theta energy: -55.158
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 7
Temperature: 1.150000
Total energy: -697.690265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.690265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.190265 (E_RNA)
where:
Base-Base interactions energy: -399.146
where: short stacking energy: -217.984
Base-Backbone interact. energy: -0.126
local terms energy: -335.918215
where:
bonds (distance) C4'-P energy: -80.090
bonds (distance) P-C4' energy: -92.988
flat angles C4'-P-C4' energy: -81.057
flat angles P-C4'-P energy: -58.509
tors. eta vs tors. theta energy: -23.275
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -711.038259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.038259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.538259 (E_RNA)
where:
Base-Base interactions energy: -426.401
where: short stacking energy: -217.346
Base-Backbone interact. energy: 0.144
local terms energy: -322.280930
where:
bonds (distance) C4'-P energy: -85.796
bonds (distance) P-C4' energy: -90.682
flat angles C4'-P-C4' energy: -76.992
flat angles P-C4'-P energy: -47.403
tors. eta vs tors. theta energy: -21.407
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 7
Temperature: 1.250000
Total energy: -525.083965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.083965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.583965 (E_RNA)
where:
Base-Base interactions energy: -284.478
where: short stacking energy: -174.903
Base-Backbone interact. energy: -2.018
local terms energy: -276.088031
where:
bonds (distance) C4'-P energy: -80.966
bonds (distance) P-C4' energy: -68.940
flat angles C4'-P-C4' energy: -68.645
flat angles P-C4'-P energy: -35.964
tors. eta vs tors. theta energy: -21.574
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -390.370872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.370872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.870872 (E_RNA)
where:
Base-Base interactions energy: -160.436
where: short stacking energy: -129.099
Base-Backbone interact. energy: -0.973
local terms energy: -266.461543
where:
bonds (distance) C4'-P energy: -80.219
bonds (distance) P-C4' energy: -84.915
flat angles C4'-P-C4' energy: -67.143
flat angles P-C4'-P energy: -41.487
tors. eta vs tors. theta energy: 7.302
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -367.374555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.374555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.874555 (E_RNA)
where:
Base-Base interactions energy: -148.345
where: short stacking energy: -128.407
Base-Backbone interact. energy: -1.530
local terms energy: -254.999459
where:
bonds (distance) C4'-P energy: -82.092
bonds (distance) P-C4' energy: -77.780
flat angles C4'-P-C4' energy: -47.449
flat angles P-C4'-P energy: -51.747
tors. eta vs tors. theta energy: 4.069
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -978.794383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.794383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.294383 (E_RNA)
where:
Base-Base interactions energy: -571.031
where: short stacking energy: -340.575
Base-Backbone interact. energy: -0.527
local terms energy: -444.736644
where:
bonds (distance) C4'-P energy: -99.180
bonds (distance) P-C4' energy: -100.937
flat angles C4'-P-C4' energy: -94.230
flat angles P-C4'-P energy: -68.840
tors. eta vs tors. theta energy: -81.548
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 8
Temperature: 0.950000
Total energy: -890.479039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.479039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.979039 (E_RNA)
where:
Base-Base interactions energy: -503.087
where: short stacking energy: -305.615
Base-Backbone interact. energy: -3.394
local terms energy: -421.498469
where:
bonds (distance) C4'-P energy: -90.153
bonds (distance) P-C4' energy: -94.272
flat angles C4'-P-C4' energy: -95.970
flat angles P-C4'-P energy: -66.403
tors. eta vs tors. theta energy: -74.701
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 8
Temperature: 1.000000
Total energy: -895.817662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.817662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.317662 (E_RNA)
where:
Base-Base interactions energy: -534.905
where: short stacking energy: -284.682
Base-Backbone interact. energy: -0.919
local terms energy: -397.494057
where:
bonds (distance) C4'-P energy: -83.649
bonds (distance) P-C4' energy: -92.745
flat angles C4'-P-C4' energy: -102.934
flat angles P-C4'-P energy: -56.314
tors. eta vs tors. theta energy: -61.852
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 8
Temperature: 1.050000
Total energy: -785.414086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.414086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.914086 (E_RNA)
where:
Base-Base interactions energy: -468.338
where: short stacking energy: -280.624
Base-Backbone interact. energy: -2.644
local terms energy: -351.932213
where:
bonds (distance) C4'-P energy: -71.650
bonds (distance) P-C4' energy: -96.372
flat angles C4'-P-C4' energy: -84.989
flat angles P-C4'-P energy: -50.862
tors. eta vs tors. theta energy: -48.060
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 8
Temperature: 1.100000
Total energy: -855.364004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.364004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.864004 (E_RNA)
where:
Base-Base interactions energy: -533.630
where: short stacking energy: -280.036
Base-Backbone interact. energy: -1.549
local terms energy: -357.684958
where:
bonds (distance) C4'-P energy: -75.912
bonds (distance) P-C4' energy: -88.344
flat angles C4'-P-C4' energy: -74.731
flat angles P-C4'-P energy: -59.501
tors. eta vs tors. theta energy: -59.197
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 8
Temperature: 1.150000
Total energy: -627.425690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.425690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.925690 (E_RNA)
where:
Base-Base interactions energy: -366.585
where: short stacking energy: -214.869
Base-Backbone interact. energy: 0.409
local terms energy: -298.749788
where:
bonds (distance) C4'-P energy: -71.545
bonds (distance) P-C4' energy: -84.004
flat angles C4'-P-C4' energy: -76.652
flat angles P-C4'-P energy: -46.073
tors. eta vs tors. theta energy: -20.474
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 8
Temperature: 1.200000
Total energy: -679.055960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.055960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.555960 (E_RNA)
where:
Base-Base interactions energy: -405.090
where: short stacking energy: -216.246
Base-Backbone interact. energy: -1.374
local terms energy: -310.091917
where:
bonds (distance) C4'-P energy: -78.468
bonds (distance) P-C4' energy: -84.182
flat angles C4'-P-C4' energy: -63.529
flat angles P-C4'-P energy: -53.010
tors. eta vs tors. theta energy: -30.901
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 8
Temperature: 1.250000
Total energy: -550.934783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.934783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.434783 (E_RNA)
where:
Base-Base interactions energy: -278.388
where: short stacking energy: -177.814
Base-Backbone interact. energy: 1.458
local terms energy: -311.504782
where:
bonds (distance) C4'-P energy: -70.317
bonds (distance) P-C4' energy: -78.775
flat angles C4'-P-C4' energy: -75.545
flat angles P-C4'-P energy: -53.796
tors. eta vs tors. theta energy: -33.071
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 8
Temperature: 1.300000
Total energy: -369.400983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.400983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.900983 (E_RNA)
where:
Base-Base interactions energy: -149.941
where: short stacking energy: -125.454
Base-Backbone interact. energy: 2.675
local terms energy: -259.634730
where:
bonds (distance) C4'-P energy: -69.223
bonds (distance) P-C4' energy: -76.980
flat angles C4'-P-C4' energy: -58.773
flat angles P-C4'-P energy: -55.484
tors. eta vs tors. theta energy: 0.824
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -331.424299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.424299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.924299 (E_RNA)
where:
Base-Base interactions energy: -130.298
where: short stacking energy: -102.227
Base-Backbone interact. energy: -0.013
local terms energy: -238.613616
where:
bonds (distance) C4'-P energy: -70.850
bonds (distance) P-C4' energy: -93.114
flat angles C4'-P-C4' energy: -54.820
flat angles P-C4'-P energy: -41.981
tors. eta vs tors. theta energy: 22.151
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -965.854409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.854409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.354409 (E_RNA)
where:
Base-Base interactions energy: -567.409
where: short stacking energy: -351.300
Base-Backbone interact. energy: -3.438
local terms energy: -432.507600
where:
bonds (distance) C4'-P energy: -93.184
bonds (distance) P-C4' energy: -95.835
flat angles C4'-P-C4' energy: -98.727
flat angles P-C4'-P energy: -57.253
tors. eta vs tors. theta energy: -87.508
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -1062.032240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.032240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.532240 (E_RNA)
where:
Base-Base interactions energy: -668.522
where: short stacking energy: -343.076
Base-Backbone interact. energy: -4.054
local terms energy: -426.956348
where:
bonds (distance) C4'-P energy: -91.756
bonds (distance) P-C4' energy: -94.587
flat angles C4'-P-C4' energy: -95.523
flat angles P-C4'-P energy: -64.826
tors. eta vs tors. theta energy: -80.265
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 9
Temperature: 1.000000
Total energy: -845.293933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.293933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.793933 (E_RNA)
where:
Base-Base interactions energy: -493.803
where: short stacking energy: -272.796
Base-Backbone interact. energy: -0.291
local terms energy: -388.700101
where:
bonds (distance) C4'-P energy: -98.219
bonds (distance) P-C4' energy: -93.519
flat angles C4'-P-C4' energy: -84.263
flat angles P-C4'-P energy: -64.428
tors. eta vs tors. theta energy: -48.272
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 9
Temperature: 1.050000
Total energy: -958.141905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.141905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.641905 (E_RNA)
where:
Base-Base interactions energy: -632.223
where: short stacking energy: -324.594
Base-Backbone interact. energy: -1.765
local terms energy: -361.653552
where:
bonds (distance) C4'-P energy: -80.924
bonds (distance) P-C4' energy: -84.873
flat angles C4'-P-C4' energy: -80.875
flat angles P-C4'-P energy: -54.152
tors. eta vs tors. theta energy: -60.830
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 9
Temperature: 1.100000
Total energy: -755.749875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.749875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.249875 (E_RNA)
where:
Base-Base interactions energy: -459.272
where: short stacking energy: -247.841
Base-Backbone interact. energy: -0.489
local terms energy: -333.488745
where:
bonds (distance) C4'-P energy: -77.186
bonds (distance) P-C4' energy: -83.950
flat angles C4'-P-C4' energy: -87.739
flat angles P-C4'-P energy: -48.588
tors. eta vs tors. theta energy: -36.026
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 9
Temperature: 1.150000
Total energy: -765.929231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.929231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.429231 (E_RNA)
where:
Base-Base interactions energy: -446.858
where: short stacking energy: -241.005
Base-Backbone interact. energy: -1.975
local terms energy: -354.596763
where:
bonds (distance) C4'-P energy: -87.738
bonds (distance) P-C4' energy: -83.155
flat angles C4'-P-C4' energy: -96.292
flat angles P-C4'-P energy: -47.741
tors. eta vs tors. theta energy: -39.671
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 9
Temperature: 1.200000
Total energy: -580.434709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.434709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.934709 (E_RNA)
where:
Base-Base interactions energy: -328.547
where: short stacking energy: -193.837
Base-Backbone interact. energy: 0.210
local terms energy: -289.597664
where:
bonds (distance) C4'-P energy: -82.607
bonds (distance) P-C4' energy: -87.821
flat angles C4'-P-C4' energy: -74.627
flat angles P-C4'-P energy: -38.757
tors. eta vs tors. theta energy: -5.786
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 9
Temperature: 1.250000
Total energy: -388.131960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.131960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.631960 (E_RNA)
where:
Base-Base interactions energy: -171.369
where: short stacking energy: -155.816
Base-Backbone interact. energy: 7.907
local terms energy: -262.169040
where:
bonds (distance) C4'-P energy: -79.192
bonds (distance) P-C4' energy: -76.458
flat angles C4'-P-C4' energy: -61.348
flat angles P-C4'-P energy: -49.204
tors. eta vs tors. theta energy: 4.034
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 9
Temperature: 1.300000
Total energy: -404.767980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.767980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.267980 (E_RNA)
where:
Base-Base interactions energy: -175.827
where: short stacking energy: -123.011
Base-Backbone interact. energy: 3.065
local terms energy: -269.505889
where:
bonds (distance) C4'-P energy: -81.315
bonds (distance) P-C4' energy: -82.305
flat angles C4'-P-C4' energy: -66.108
flat angles P-C4'-P energy: -52.896
tors. eta vs tors. theta energy: 13.119
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -338.257290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.257290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.757290 (E_RNA)
where:
Base-Base interactions energy: -137.209
where: short stacking energy: -123.810
Base-Backbone interact. energy: 1.112
local terms energy: -239.659664
where:
bonds (distance) C4'-P energy: -57.443
bonds (distance) P-C4' energy: -89.608
flat angles C4'-P-C4' energy: -61.145
flat angles P-C4'-P energy: -46.248
tors. eta vs tors. theta energy: 14.784
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -1092.977201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.977201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.477201 (E_RNA)
where:
Base-Base interactions energy: -692.094
where: short stacking energy: -376.140
Base-Backbone interact. energy: -0.502
local terms energy: -437.881449
where:
bonds (distance) C4'-P energy: -97.559
bonds (distance) P-C4' energy: -85.193
flat angles C4'-P-C4' energy: -95.906
flat angles P-C4'-P energy: -76.556
tors. eta vs tors. theta energy: -82.668
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 10
Temperature: 0.950000
Total energy: -927.761646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.761646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.261646 (E_RNA)
where:
Base-Base interactions energy: -554.778
where: short stacking energy: -342.938
Base-Backbone interact. energy: 0.774
local terms energy: -411.258240
where:
bonds (distance) C4'-P energy: -87.727
bonds (distance) P-C4' energy: -99.885
flat angles C4'-P-C4' energy: -86.531
flat angles P-C4'-P energy: -58.172
tors. eta vs tors. theta energy: -78.943
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 10
Temperature: 1.000000
Total energy: -1047.078842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.078842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.578842 (E_RNA)
where:
Base-Base interactions energy: -672.802
where: short stacking energy: -344.688
Base-Backbone interact. energy: -2.177
local terms energy: -409.599832
where:
bonds (distance) C4'-P energy: -100.924
bonds (distance) P-C4' energy: -83.992
flat angles C4'-P-C4' energy: -92.275
flat angles P-C4'-P energy: -61.067
tors. eta vs tors. theta energy: -71.342
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 10
Temperature: 1.050000
Total energy: -826.996933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.996933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.496933 (E_RNA)
where:
Base-Base interactions energy: -490.689
where: short stacking energy: -274.183
Base-Backbone interact. energy: -0.334
local terms energy: -373.474278
where:
bonds (distance) C4'-P energy: -82.014
bonds (distance) P-C4' energy: -93.139
flat angles C4'-P-C4' energy: -90.731
flat angles P-C4'-P energy: -51.720
tors. eta vs tors. theta energy: -55.871
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 10
Temperature: 1.100000
Total energy: -880.998438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.998438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.498438 (E_RNA)
where:
Base-Base interactions energy: -546.769
where: short stacking energy: -268.159
Base-Backbone interact. energy: -0.906
local terms energy: -370.823809
where:
bonds (distance) C4'-P energy: -69.224
bonds (distance) P-C4' energy: -92.492
flat angles C4'-P-C4' energy: -85.829
flat angles P-C4'-P energy: -63.282
tors. eta vs tors. theta energy: -59.997
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 10
Temperature: 1.150000
Total energy: -802.605132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.605132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.105132 (E_RNA)
where:
Base-Base interactions energy: -507.677
where: short stacking energy: -246.561
Base-Backbone interact. energy: -1.434
local terms energy: -330.993618
where:
bonds (distance) C4'-P energy: -86.631
bonds (distance) P-C4' energy: -83.967
flat angles C4'-P-C4' energy: -71.796
flat angles P-C4'-P energy: -51.870
tors. eta vs tors. theta energy: -36.729
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 10
Temperature: 1.200000
Total energy: -563.717911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.717911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.217911 (E_RNA)
where:
Base-Base interactions energy: -273.212
where: short stacking energy: -183.356
Base-Backbone interact. energy: -1.063
local terms energy: -326.943007
where:
bonds (distance) C4'-P energy: -83.681
bonds (distance) P-C4' energy: -85.070
flat angles C4'-P-C4' energy: -96.302
flat angles P-C4'-P energy: -55.000
tors. eta vs tors. theta energy: -6.890
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 10
Temperature: 1.250000
Total energy: -413.998492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.998492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.498492 (E_RNA)
where:
Base-Base interactions energy: -187.793
where: short stacking energy: -158.162
Base-Backbone interact. energy: -0.472
local terms energy: -263.233700
where:
bonds (distance) C4'-P energy: -76.198
bonds (distance) P-C4' energy: -82.505
flat angles C4'-P-C4' energy: -54.362
flat angles P-C4'-P energy: -51.645
tors. eta vs tors. theta energy: 1.476
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -381.505378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.505378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.005378 (E_RNA)
where:
Base-Base interactions energy: -152.332
where: short stacking energy: -136.375
Base-Backbone interact. energy: -4.240
local terms energy: -262.433795
where:
bonds (distance) C4'-P energy: -84.836
bonds (distance) P-C4' energy: -84.227
flat angles C4'-P-C4' energy: -72.791
flat angles P-C4'-P energy: -29.040
tors. eta vs tors. theta energy: 8.460
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -331.665738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.665738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.165738 (E_RNA)
where:
Base-Base interactions energy: -128.498
where: short stacking energy: -96.252
Base-Backbone interact. energy: 0.514
local terms energy: -241.181813
where:
bonds (distance) C4'-P energy: -73.562
bonds (distance) P-C4' energy: -89.011
flat angles C4'-P-C4' energy: -54.653
flat angles P-C4'-P energy: -45.928
tors. eta vs tors. theta energy: 21.972
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -1123.916474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.916474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.416474 (E_RNA)
where:
Base-Base interactions energy: -713.273
where: short stacking energy: -348.321
Base-Backbone interact. energy: -3.899
local terms energy: -444.244567
where:
bonds (distance) C4'-P energy: -87.398
bonds (distance) P-C4' energy: -91.146
flat angles C4'-P-C4' energy: -105.147
flat angles P-C4'-P energy: -70.840
tors. eta vs tors. theta energy: -89.715
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 11
Temperature: 0.950000
Total energy: -1141.948743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.948743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.448743 (E_RNA)
where:
Base-Base interactions energy: -735.665
where: short stacking energy: -384.050
Base-Backbone interact. energy: -0.055
local terms energy: -443.728626
where:
bonds (distance) C4'-P energy: -86.337
bonds (distance) P-C4' energy: -87.712
flat angles C4'-P-C4' energy: -105.033
flat angles P-C4'-P energy: -66.662
tors. eta vs tors. theta energy: -97.985
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 11
Temperature: 1.000000
Total energy: -879.471094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.471094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.971094 (E_RNA)
where:
Base-Base interactions energy: -508.295
where: short stacking energy: -277.825
Base-Backbone interact. energy: -0.188
local terms energy: -408.488513
where:
bonds (distance) C4'-P energy: -101.055
bonds (distance) P-C4' energy: -95.276
flat angles C4'-P-C4' energy: -83.766
flat angles P-C4'-P energy: -66.821
tors. eta vs tors. theta energy: -61.570
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 11
Temperature: 1.050000
Total energy: -995.927184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.927184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.427184 (E_RNA)
where:
Base-Base interactions energy: -640.798
where: short stacking energy: -330.607
Base-Backbone interact. energy: 0.668
local terms energy: -393.296503
where:
bonds (distance) C4'-P energy: -88.844
bonds (distance) P-C4' energy: -76.204
flat angles C4'-P-C4' energy: -80.006
flat angles P-C4'-P energy: -62.641
tors. eta vs tors. theta energy: -85.601
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 11
Temperature: 1.100000
Total energy: -732.097882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.097882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.597882 (E_RNA)
where:
Base-Base interactions energy: -403.687
where: short stacking energy: -251.923
Base-Backbone interact. energy: 1.016
local terms energy: -366.926674
where:
bonds (distance) C4'-P energy: -89.755
bonds (distance) P-C4' energy: -86.754
flat angles C4'-P-C4' energy: -84.784
flat angles P-C4'-P energy: -48.602
tors. eta vs tors. theta energy: -57.031
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 11
Temperature: 1.150000
Total energy: -786.685420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.685420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.185420 (E_RNA)
where:
Base-Base interactions energy: -513.395
where: short stacking energy: -235.520
Base-Backbone interact. energy: -3.466
local terms energy: -307.324466
where:
bonds (distance) C4'-P energy: -79.577
bonds (distance) P-C4' energy: -76.889
flat angles C4'-P-C4' energy: -77.166
flat angles P-C4'-P energy: -47.478
tors. eta vs tors. theta energy: -26.214
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -537.465830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.465830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.965830 (E_RNA)
where:
Base-Base interactions energy: -286.839
where: short stacking energy: -178.360
Base-Backbone interact. energy: -1.198
local terms energy: -286.929403
where:
bonds (distance) C4'-P energy: -65.100
bonds (distance) P-C4' energy: -77.823
flat angles C4'-P-C4' energy: -72.997
flat angles P-C4'-P energy: -46.866
tors. eta vs tors. theta energy: -24.143
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 11
Temperature: 1.250000
Total energy: -447.279488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.279488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.779488 (E_RNA)
where:
Base-Base interactions energy: -187.056
where: short stacking energy: -143.399
Base-Backbone interact. energy: 0.787
local terms energy: -298.511173
where:
bonds (distance) C4'-P energy: -86.695
bonds (distance) P-C4' energy: -99.772
flat angles C4'-P-C4' energy: -73.742
flat angles P-C4'-P energy: -42.681
tors. eta vs tors. theta energy: 4.379
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 11
Temperature: 1.300000
Total energy: -371.815401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.815401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.315401 (E_RNA)
where:
Base-Base interactions energy: -175.917
where: short stacking energy: -129.668
Base-Backbone interact. energy: 4.071
local terms energy: -237.468707
where:
bonds (distance) C4'-P energy: -75.907
bonds (distance) P-C4' energy: -79.930
flat angles C4'-P-C4' energy: -56.621
flat angles P-C4'-P energy: -24.155
tors. eta vs tors. theta energy: -0.855
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -335.613866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.613866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.113866 (E_RNA)
where:
Base-Base interactions energy: -114.764
where: short stacking energy: -90.829
Base-Backbone interact. energy: 7.071
local terms energy: -265.421361
where:
bonds (distance) C4'-P energy: -77.168
bonds (distance) P-C4' energy: -91.441
flat angles C4'-P-C4' energy: -73.577
flat angles P-C4'-P energy: -48.537
tors. eta vs tors. theta energy: 25.302
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -1166.550849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.550849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.050849 (E_RNA)
where:
Base-Base interactions energy: -754.623
where: short stacking energy: -384.105
Base-Backbone interact. energy: 0.562
local terms energy: -449.989763
where:
bonds (distance) C4'-P energy: -89.192
bonds (distance) P-C4' energy: -94.778
flat angles C4'-P-C4' energy: -102.779
flat angles P-C4'-P energy: -70.086
tors. eta vs tors. theta energy: -93.155
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 12
Temperature: 0.950000
Total energy: -1131.716946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.716946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.216946 (E_RNA)
where:
Base-Base interactions energy: -748.247
where: short stacking energy: -354.156
Base-Backbone interact. energy: -0.798
local terms energy: -420.172450
where:
bonds (distance) C4'-P energy: -96.726
bonds (distance) P-C4' energy: -85.361
flat angles C4'-P-C4' energy: -104.323
flat angles P-C4'-P energy: -59.380
tors. eta vs tors. theta energy: -74.382
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 12
Temperature: 1.000000
Total energy: -1074.579107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.579107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.079107 (E_RNA)
where:
Base-Base interactions energy: -705.592
where: short stacking energy: -373.600
Base-Backbone interact. energy: 0.677
local terms energy: -407.164235
where:
bonds (distance) C4'-P energy: -84.245
bonds (distance) P-C4' energy: -77.834
flat angles C4'-P-C4' energy: -92.678
flat angles P-C4'-P energy: -57.426
tors. eta vs tors. theta energy: -94.982
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 12
Temperature: 1.050000
Total energy: -817.968586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.968586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.468586 (E_RNA)
where:
Base-Base interactions energy: -469.788
where: short stacking energy: -258.980
Base-Backbone interact. energy: -3.569
local terms energy: -382.111690
where:
bonds (distance) C4'-P energy: -87.607
bonds (distance) P-C4' energy: -92.538
flat angles C4'-P-C4' energy: -96.077
flat angles P-C4'-P energy: -46.347
tors. eta vs tors. theta energy: -59.542
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -850.158151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.158151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.658151 (E_RNA)
where:
Base-Base interactions energy: -516.656
where: short stacking energy: -275.825
Base-Backbone interact. energy: -0.425
local terms energy: -370.577705
where:
bonds (distance) C4'-P energy: -84.967
bonds (distance) P-C4' energy: -94.094
flat angles C4'-P-C4' energy: -81.647
flat angles P-C4'-P energy: -58.994
tors. eta vs tors. theta energy: -50.875
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 12
Temperature: 1.150000
Total energy: -705.557949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.557949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.057949 (E_RNA)
where:
Base-Base interactions energy: -379.780
where: short stacking energy: -218.141
Base-Backbone interact. energy: -4.049
local terms energy: -359.228187
where:
bonds (distance) C4'-P energy: -81.137
bonds (distance) P-C4' energy: -89.872
flat angles C4'-P-C4' energy: -77.189
flat angles P-C4'-P energy: -60.713
tors. eta vs tors. theta energy: -50.318
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 12
Temperature: 1.200000
Total energy: -603.802936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.802936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.302936 (E_RNA)
where:
Base-Base interactions energy: -327.992
where: short stacking energy: -190.577
Base-Backbone interact. energy: 1.693
local terms energy: -315.004232
where:
bonds (distance) C4'-P energy: -84.822
bonds (distance) P-C4' energy: -88.035
flat angles C4'-P-C4' energy: -77.586
flat angles P-C4'-P energy: -41.558
tors. eta vs tors. theta energy: -23.004
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 12
Temperature: 1.250000
Total energy: -535.568681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.568681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.068681 (E_RNA)
where:
Base-Base interactions energy: -283.345
where: short stacking energy: -151.606
Base-Backbone interact. energy: 1.268
local terms energy: -290.992174
where:
bonds (distance) C4'-P energy: -84.885
bonds (distance) P-C4' energy: -88.327
flat angles C4'-P-C4' energy: -76.718
flat angles P-C4'-P energy: -48.485
tors. eta vs tors. theta energy: 7.423
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 12
Temperature: 1.300000
Total energy: -365.003727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.003727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.503727 (E_RNA)
where:
Base-Base interactions energy: -171.741
where: short stacking energy: -124.414
Base-Backbone interact. energy: -2.242
local terms energy: -228.520702
where:
bonds (distance) C4'-P energy: -66.072
bonds (distance) P-C4' energy: -78.443
flat angles C4'-P-C4' energy: -66.257
flat angles P-C4'-P energy: -36.841
tors. eta vs tors. theta energy: 19.092
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -356.079905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.079905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.579905 (E_RNA)
where:
Base-Base interactions energy: -181.220
where: short stacking energy: -138.674
Base-Backbone interact. energy: -2.578
local terms energy: -209.781397
where:
bonds (distance) C4'-P energy: -65.378
bonds (distance) P-C4' energy: -54.803
flat angles C4'-P-C4' energy: -61.150
flat angles P-C4'-P energy: -47.211
tors. eta vs tors. theta energy: 18.761
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -1177.824726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.824726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.324726 (E_RNA)
where:
Base-Base interactions energy: -755.481
where: short stacking energy: -369.970
Base-Backbone interact. energy: -0.298
local terms energy: -459.545913
where:
bonds (distance) C4'-P energy: -96.307
bonds (distance) P-C4' energy: -104.712
flat angles C4'-P-C4' energy: -93.976
flat angles P-C4'-P energy: -63.565
tors. eta vs tors. theta energy: -100.985
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 13
Temperature: 0.950000
Total energy: -1152.709585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.709585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.209585 (E_RNA)
where:
Base-Base interactions energy: -745.135
where: short stacking energy: -381.344
Base-Backbone interact. energy: -2.782
local terms energy: -442.293401
where:
bonds (distance) C4'-P energy: -85.573
bonds (distance) P-C4' energy: -84.712
flat angles C4'-P-C4' energy: -108.834
flat angles P-C4'-P energy: -70.243
tors. eta vs tors. theta energy: -92.931
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 13
Temperature: 1.000000
Total energy: -1108.160296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.160296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.660296 (E_RNA)
where:
Base-Base interactions energy: -727.124
where: short stacking energy: -340.592
Base-Backbone interact. energy: 1.499
local terms energy: -420.034936
where:
bonds (distance) C4'-P energy: -90.595
bonds (distance) P-C4' energy: -86.310
flat angles C4'-P-C4' energy: -96.537
flat angles P-C4'-P energy: -69.059
tors. eta vs tors. theta energy: -77.533
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -938.634727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.634727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.134727 (E_RNA)
where:
Base-Base interactions energy: -593.674
where: short stacking energy: -295.886
Base-Backbone interact. energy: 4.094
local terms energy: -386.554859
where:
bonds (distance) C4'-P energy: -70.162
bonds (distance) P-C4' energy: -88.918
flat angles C4'-P-C4' energy: -92.426
flat angles P-C4'-P energy: -64.383
tors. eta vs tors. theta energy: -70.665
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 13
Temperature: 1.100000
Total energy: -802.213352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.213352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.713352 (E_RNA)
where:
Base-Base interactions energy: -484.304
where: short stacking energy: -280.968
Base-Backbone interact. energy: -2.023
local terms energy: -353.385788
where:
bonds (distance) C4'-P energy: -73.117
bonds (distance) P-C4' energy: -77.516
flat angles C4'-P-C4' energy: -94.483
flat angles P-C4'-P energy: -52.730
tors. eta vs tors. theta energy: -55.539
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 13
Temperature: 1.150000
Total energy: -763.469128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.469128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.969128 (E_RNA)
where:
Base-Base interactions energy: -431.047
where: short stacking energy: -240.079
Base-Backbone interact. energy: -2.420
local terms energy: -367.501826
where:
bonds (distance) C4'-P energy: -94.515
bonds (distance) P-C4' energy: -75.166
flat angles C4'-P-C4' energy: -92.794
flat angles P-C4'-P energy: -57.554
tors. eta vs tors. theta energy: -47.473
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 13
Temperature: 1.200000
Total energy: -534.187500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.187500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.687500 (E_RNA)
where:
Base-Base interactions energy: -256.833
where: short stacking energy: -165.463
Base-Backbone interact. energy: -1.147
local terms energy: -313.708029
where:
bonds (distance) C4'-P energy: -89.014
bonds (distance) P-C4' energy: -81.399
flat angles C4'-P-C4' energy: -80.207
flat angles P-C4'-P energy: -40.261
tors. eta vs tors. theta energy: -22.828
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 13
Temperature: 1.250000
Total energy: -560.605787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.605787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.105787 (E_RNA)
where:
Base-Base interactions energy: -304.877
where: short stacking energy: -177.401
Base-Backbone interact. energy: 3.001
local terms energy: -296.229895
where:
bonds (distance) C4'-P energy: -86.076
bonds (distance) P-C4' energy: -78.974
flat angles C4'-P-C4' energy: -76.680
flat angles P-C4'-P energy: -43.797
tors. eta vs tors. theta energy: -10.703
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 13
Temperature: 1.300000
Total energy: -500.210422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.210422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.710422 (E_RNA)
where:
Base-Base interactions energy: -276.393
where: short stacking energy: -158.874
Base-Backbone interact. energy: 4.514
local terms energy: -265.831158
where:
bonds (distance) C4'-P energy: -81.202
bonds (distance) P-C4' energy: -78.781
flat angles C4'-P-C4' energy: -71.198
flat angles P-C4'-P energy: -26.208
tors. eta vs tors. theta energy: -8.442
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -367.022202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.022202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.522202 (E_RNA)
where:
Base-Base interactions energy: -167.932
where: short stacking energy: -101.527
Base-Backbone interact. energy: 1.036
local terms energy: -237.625696
where:
bonds (distance) C4'-P energy: -73.403
bonds (distance) P-C4' energy: -81.433
flat angles C4'-P-C4' energy: -56.748
flat angles P-C4'-P energy: -36.696
tors. eta vs tors. theta energy: 10.654
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -1184.728305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.728305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.228305 (E_RNA)
where:
Base-Base interactions energy: -774.060
where: short stacking energy: -353.294
Base-Backbone interact. energy: -2.940
local terms energy: -445.227878
where:
bonds (distance) C4'-P energy: -87.717
bonds (distance) P-C4' energy: -100.946
flat angles C4'-P-C4' energy: -94.891
flat angles P-C4'-P energy: -77.730
tors. eta vs tors. theta energy: -83.943
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -1139.422325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.422325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.922325 (E_RNA)
where:
Base-Base interactions energy: -755.818
where: short stacking energy: -369.612
Base-Backbone interact. energy: 0.690
local terms energy: -421.794494
where:
bonds (distance) C4'-P energy: -76.880
bonds (distance) P-C4' energy: -92.719
flat angles C4'-P-C4' energy: -106.151
flat angles P-C4'-P energy: -57.318
tors. eta vs tors. theta energy: -88.725
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 14
Temperature: 1.000000
Total energy: -1114.401643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.401643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.901643 (E_RNA)
where:
Base-Base interactions energy: -730.905
where: short stacking energy: -353.592
Base-Backbone interact. energy: -0.712
local terms energy: -420.284738
where:
bonds (distance) C4'-P energy: -92.492
bonds (distance) P-C4' energy: -92.956
flat angles C4'-P-C4' energy: -95.243
flat angles P-C4'-P energy: -60.281
tors. eta vs tors. theta energy: -79.312
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 14
Temperature: 1.050000
Total energy: -960.654756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.654756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.154756 (E_RNA)
where:
Base-Base interactions energy: -609.083
where: short stacking energy: -315.976
Base-Backbone interact. energy: -1.587
local terms energy: -387.485049
where:
bonds (distance) C4'-P energy: -74.703
bonds (distance) P-C4' energy: -91.898
flat angles C4'-P-C4' energy: -90.894
flat angles P-C4'-P energy: -65.864
tors. eta vs tors. theta energy: -64.125
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 14
Temperature: 1.100000
Total energy: -827.988435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.988435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.488435 (E_RNA)
where:
Base-Base interactions energy: -495.714
where: short stacking energy: -267.270
Base-Backbone interact. energy: -2.047
local terms energy: -367.727525
where:
bonds (distance) C4'-P energy: -87.185
bonds (distance) P-C4' energy: -79.408
flat angles C4'-P-C4' energy: -80.190
flat angles P-C4'-P energy: -62.046
tors. eta vs tors. theta energy: -58.898
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 14
Temperature: 1.150000
Total energy: -740.129268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.129268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.629268 (E_RNA)
where:
Base-Base interactions energy: -436.506
where: short stacking energy: -214.839
Base-Backbone interact. energy: -2.783
local terms energy: -338.340513
where:
bonds (distance) C4'-P energy: -90.621
bonds (distance) P-C4' energy: -77.519
flat angles C4'-P-C4' energy: -76.687
flat angles P-C4'-P energy: -53.075
tors. eta vs tors. theta energy: -40.438
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 14
Temperature: 1.200000
Total energy: -595.294775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.294775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.794775 (E_RNA)
where:
Base-Base interactions energy: -315.760
where: short stacking energy: -177.739
Base-Backbone interact. energy: 3.165
local terms energy: -320.199520
where:
bonds (distance) C4'-P energy: -84.617
bonds (distance) P-C4' energy: -78.827
flat angles C4'-P-C4' energy: -76.726
flat angles P-C4'-P energy: -55.898
tors. eta vs tors. theta energy: -24.132
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 14
Temperature: 1.250000
Total energy: -480.025442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.025442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.525442 (E_RNA)
where:
Base-Base interactions energy: -225.641
where: short stacking energy: -136.422
Base-Backbone interact. energy: -0.222
local terms energy: -291.662459
where:
bonds (distance) C4'-P energy: -80.869
bonds (distance) P-C4' energy: -86.329
flat angles C4'-P-C4' energy: -78.048
flat angles P-C4'-P energy: -39.503
tors. eta vs tors. theta energy: -6.914
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 14
Temperature: 1.300000
Total energy: -542.694739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.694739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.194739 (E_RNA)
where:
Base-Base interactions energy: -302.006
where: short stacking energy: -168.798
Base-Backbone interact. energy: 2.411
local terms energy: -280.599699
where:
bonds (distance) C4'-P energy: -74.551
bonds (distance) P-C4' energy: -75.127
flat angles C4'-P-C4' energy: -84.976
flat angles P-C4'-P energy: -44.800
tors. eta vs tors. theta energy: -1.146
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -378.233266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.233266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.733266 (E_RNA)
where:
Base-Base interactions energy: -172.004
where: short stacking energy: -119.850
Base-Backbone interact. energy: -0.900
local terms energy: -242.829274
where:
bonds (distance) C4'-P energy: -73.318
bonds (distance) P-C4' energy: -72.215
flat angles C4'-P-C4' energy: -58.847
flat angles P-C4'-P energy: -53.439
tors. eta vs tors. theta energy: 14.990
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -1285.151233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.151233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.651233 (E_RNA)
where:
Base-Base interactions energy: -868.918
where: short stacking energy: -397.861
Base-Backbone interact. energy: -6.027
local terms energy: -447.706120
where:
bonds (distance) C4'-P energy: -93.192
bonds (distance) P-C4' energy: -97.406
flat angles C4'-P-C4' energy: -93.961
flat angles P-C4'-P energy: -62.342
tors. eta vs tors. theta energy: -100.805
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 15
Temperature: 0.950000
Total energy: -1133.896132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.896132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.396132 (E_RNA)
where:
Base-Base interactions energy: -753.826
where: short stacking energy: -347.948
Base-Backbone interact. energy: -0.799
local terms energy: -416.771414
where:
bonds (distance) C4'-P energy: -91.810
bonds (distance) P-C4' energy: -86.052
flat angles C4'-P-C4' energy: -103.300
flat angles P-C4'-P energy: -63.247
tors. eta vs tors. theta energy: -72.363
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 15
Temperature: 1.000000
Total energy: -1095.282889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.282889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.782889 (E_RNA)
where:
Base-Base interactions energy: -720.722
where: short stacking energy: -367.887
Base-Backbone interact. energy: -0.793
local terms energy: -411.268089
where:
bonds (distance) C4'-P energy: -81.368
bonds (distance) P-C4' energy: -91.235
flat angles C4'-P-C4' energy: -78.756
flat angles P-C4'-P energy: -59.313
tors. eta vs tors. theta energy: -100.596
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 15
Temperature: 1.050000
Total energy: -970.601529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.601529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.101529 (E_RNA)
where:
Base-Base interactions energy: -598.404
where: short stacking energy: -319.550
Base-Backbone interact. energy: 2.240
local terms energy: -411.937812
where:
bonds (distance) C4'-P energy: -98.156
bonds (distance) P-C4' energy: -96.700
flat angles C4'-P-C4' energy: -84.115
flat angles P-C4'-P energy: -56.353
tors. eta vs tors. theta energy: -76.613
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 15
Temperature: 1.100000
Total energy: -837.080796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.080796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.580796 (E_RNA)
where:
Base-Base interactions energy: -511.387
where: short stacking energy: -267.149
Base-Backbone interact. energy: -1.113
local terms energy: -362.081513
where:
bonds (distance) C4'-P energy: -88.955
bonds (distance) P-C4' energy: -81.861
flat angles C4'-P-C4' energy: -99.326
flat angles P-C4'-P energy: -48.546
tors. eta vs tors. theta energy: -43.395
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -734.587480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.587480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.087480 (E_RNA)
where:
Base-Base interactions energy: -432.472
where: short stacking energy: -225.239
Base-Backbone interact. energy: -1.139
local terms energy: -338.475939
where:
bonds (distance) C4'-P energy: -69.624
bonds (distance) P-C4' energy: -83.404
flat angles C4'-P-C4' energy: -89.308
flat angles P-C4'-P energy: -64.916
tors. eta vs tors. theta energy: -31.225
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 15
Temperature: 1.200000
Total energy: -616.490444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.490444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.990444 (E_RNA)
where:
Base-Base interactions energy: -332.148
where: short stacking energy: -206.851
Base-Backbone interact. energy: 0.629
local terms energy: -322.471603
where:
bonds (distance) C4'-P energy: -80.002
bonds (distance) P-C4' energy: -90.987
flat angles C4'-P-C4' energy: -78.889
flat angles P-C4'-P energy: -47.412
tors. eta vs tors. theta energy: -25.182
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 15
Temperature: 1.250000
Total energy: -552.805960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.805960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.305960 (E_RNA)
where:
Base-Base interactions energy: -325.778
where: short stacking energy: -202.757
Base-Backbone interact. energy: 0.953
local terms energy: -265.480908
where:
bonds (distance) C4'-P energy: -63.481
bonds (distance) P-C4' energy: -69.603
flat angles C4'-P-C4' energy: -69.227
flat angles P-C4'-P energy: -54.831
tors. eta vs tors. theta energy: -8.338
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 15
Temperature: 1.300000
Total energy: -460.481216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.481216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.981216 (E_RNA)
where:
Base-Base interactions energy: -219.275
where: short stacking energy: -145.303
Base-Backbone interact. energy: -0.723
local terms energy: -277.983447
where:
bonds (distance) C4'-P energy: -76.781
bonds (distance) P-C4' energy: -72.842
flat angles C4'-P-C4' energy: -86.913
flat angles P-C4'-P energy: -41.027
tors. eta vs tors. theta energy: -0.421
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -341.811315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.811315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.311315 (E_RNA)
where:
Base-Base interactions energy: -135.046
where: short stacking energy: -88.936
Base-Backbone interact. energy: -1.996
local terms energy: -242.269924
where:
bonds (distance) C4'-P energy: -72.871
bonds (distance) P-C4' energy: -80.607
flat angles C4'-P-C4' energy: -66.919
flat angles P-C4'-P energy: -47.254
tors. eta vs tors. theta energy: 25.381
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -1273.707492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.707492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.207492 (E_RNA)
where:
Base-Base interactions energy: -848.048
where: short stacking energy: -388.774
Base-Backbone interact. energy: -5.311
local terms energy: -457.848045
where:
bonds (distance) C4'-P energy: -98.880
bonds (distance) P-C4' energy: -101.825
flat angles C4'-P-C4' energy: -92.783
flat angles P-C4'-P energy: -69.277
tors. eta vs tors. theta energy: -95.083
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 16
Temperature: 0.950000
Total energy: -1137.654511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.654511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.154511 (E_RNA)
where:
Base-Base interactions energy: -740.150
where: short stacking energy: -344.303
Base-Backbone interact. energy: -0.141
local terms energy: -434.863797
where:
bonds (distance) C4'-P energy: -100.367
bonds (distance) P-C4' energy: -90.512
flat angles C4'-P-C4' energy: -97.945
flat angles P-C4'-P energy: -57.557
tors. eta vs tors. theta energy: -88.483
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 16
Temperature: 1.000000
Total energy: -1127.943361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.943361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.443361 (E_RNA)
where:
Base-Base interactions energy: -746.098
where: short stacking energy: -401.253
Base-Backbone interact. energy: -1.362
local terms energy: -417.983278
where:
bonds (distance) C4'-P energy: -84.409
bonds (distance) P-C4' energy: -84.882
flat angles C4'-P-C4' energy: -93.369
flat angles P-C4'-P energy: -51.474
tors. eta vs tors. theta energy: -103.849
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 16
Temperature: 1.050000
Total energy: -1019.509180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.509180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.009180 (E_RNA)
where:
Base-Base interactions energy: -664.131
where: short stacking energy: -346.718
Base-Backbone interact. energy: -1.275
local terms energy: -391.603111
where:
bonds (distance) C4'-P energy: -83.623
bonds (distance) P-C4' energy: -84.824
flat angles C4'-P-C4' energy: -84.752
flat angles P-C4'-P energy: -54.574
tors. eta vs tors. theta energy: -83.831
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 16
Temperature: 1.100000
Total energy: -843.366511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.366511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.866511 (E_RNA)
where:
Base-Base interactions energy: -492.737
where: short stacking energy: -268.046
Base-Backbone interact. energy: -0.434
local terms energy: -387.696170
where:
bonds (distance) C4'-P energy: -91.824
bonds (distance) P-C4' energy: -95.254
flat angles C4'-P-C4' energy: -83.564
flat angles P-C4'-P energy: -58.190
tors. eta vs tors. theta energy: -58.865
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 16
Temperature: 1.150000
Total energy: -670.419973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.419973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.919973 (E_RNA)
where:
Base-Base interactions energy: -381.828
where: short stacking energy: -202.071
Base-Backbone interact. energy: 2.236
local terms energy: -328.328311
where:
bonds (distance) C4'-P energy: -87.766
bonds (distance) P-C4' energy: -108.267
flat angles C4'-P-C4' energy: -61.751
flat angles P-C4'-P energy: -44.375
tors. eta vs tors. theta energy: -26.170
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 16
Temperature: 1.200000
Total energy: -599.826234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.826234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.326234 (E_RNA)
where:
Base-Base interactions energy: -330.437
where: short stacking energy: -227.880
Base-Backbone interact. energy: -0.635
local terms energy: -306.254115
where:
bonds (distance) C4'-P energy: -69.249
bonds (distance) P-C4' energy: -89.417
flat angles C4'-P-C4' energy: -76.860
flat angles P-C4'-P energy: -48.148
tors. eta vs tors. theta energy: -22.580
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 16
Temperature: 1.250000
Total energy: -592.964127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.964127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.464127 (E_RNA)
where:
Base-Base interactions energy: -358.926
where: short stacking energy: -188.830
Base-Backbone interact. energy: -1.542
local terms energy: -269.996155
where:
bonds (distance) C4'-P energy: -62.455
bonds (distance) P-C4' energy: -75.961
flat angles C4'-P-C4' energy: -77.854
flat angles P-C4'-P energy: -33.169
tors. eta vs tors. theta energy: -20.556
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 16
Temperature: 1.300000
Total energy: -327.654661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.654661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.154661 (E_RNA)
where:
Base-Base interactions energy: -115.942
where: short stacking energy: -103.265
Base-Backbone interact. energy: -1.719
local terms energy: -247.494029
where:
bonds (distance) C4'-P energy: -83.180
bonds (distance) P-C4' energy: -74.541
flat angles C4'-P-C4' energy: -74.302
flat angles P-C4'-P energy: -42.704
tors. eta vs tors. theta energy: 27.233
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -370.978015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.978015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.478015 (E_RNA)
where:
Base-Base interactions energy: -149.448
where: short stacking energy: -105.521
Base-Backbone interact. energy: -1.088
local terms energy: -257.941828
where:
bonds (distance) C4'-P energy: -78.639
bonds (distance) P-C4' energy: -80.818
flat angles C4'-P-C4' energy: -62.804
flat angles P-C4'-P energy: -40.861
tors. eta vs tors. theta energy: 5.180
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -1298.433613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.433613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.933613 (E_RNA)
where:
Base-Base interactions energy: -878.234
where: short stacking energy: -433.671
Base-Backbone interact. energy: -0.638
local terms energy: -457.061113
where:
bonds (distance) C4'-P energy: -86.871
bonds (distance) P-C4' energy: -96.894
flat angles C4'-P-C4' energy: -99.846
flat angles P-C4'-P energy: -66.452
tors. eta vs tors. theta energy: -106.998
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 17
Temperature: 0.950000
Total energy: -1190.448453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.448453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.948453 (E_RNA)
where:
Base-Base interactions energy: -775.862
where: short stacking energy: -372.822
Base-Backbone interact. energy: -2.351
local terms energy: -449.735612
where:
bonds (distance) C4'-P energy: -102.717
bonds (distance) P-C4' energy: -96.210
flat angles C4'-P-C4' energy: -85.787
flat angles P-C4'-P energy: -74.618
tors. eta vs tors. theta energy: -90.404
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 17
Temperature: 1.000000
Total energy: -1104.658349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.658349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.158349 (E_RNA)
where:
Base-Base interactions energy: -716.718
where: short stacking energy: -325.249
Base-Backbone interact. energy: -2.561
local terms energy: -422.879360
where:
bonds (distance) C4'-P energy: -92.520
bonds (distance) P-C4' energy: -91.606
flat angles C4'-P-C4' energy: -96.956
flat angles P-C4'-P energy: -57.252
tors. eta vs tors. theta energy: -84.544
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 17
Temperature: 1.050000
Total energy: -1025.968841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.968841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.468841 (E_RNA)
where:
Base-Base interactions energy: -661.320
where: short stacking energy: -318.903
Base-Backbone interact. energy: 0.529
local terms energy: -402.678225
where:
bonds (distance) C4'-P energy: -79.404
bonds (distance) P-C4' energy: -93.779
flat angles C4'-P-C4' energy: -89.809
flat angles P-C4'-P energy: -61.332
tors. eta vs tors. theta energy: -78.354
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 17
Temperature: 1.100000
Total energy: -871.195158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.195158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.695158 (E_RNA)
where:
Base-Base interactions energy: -535.740
where: short stacking energy: -272.745
Base-Backbone interact. energy: -2.714
local terms energy: -370.241026
where:
bonds (distance) C4'-P energy: -77.843
bonds (distance) P-C4' energy: -90.425
flat angles C4'-P-C4' energy: -84.587
flat angles P-C4'-P energy: -60.139
tors. eta vs tors. theta energy: -57.248
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 17
Temperature: 1.150000
Total energy: -663.955065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.955065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.455065 (E_RNA)
where:
Base-Base interactions energy: -369.462
where: short stacking energy: -225.246
Base-Backbone interact. energy: -2.565
local terms energy: -329.427693
where:
bonds (distance) C4'-P energy: -81.093
bonds (distance) P-C4' energy: -87.692
flat angles C4'-P-C4' energy: -65.312
flat angles P-C4'-P energy: -56.570
tors. eta vs tors. theta energy: -38.761
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -657.415671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.415671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.915671 (E_RNA)
where:
Base-Base interactions energy: -375.009
where: short stacking energy: -203.066
Base-Backbone interact. energy: 2.443
local terms energy: -322.349040
where:
bonds (distance) C4'-P energy: -78.333
bonds (distance) P-C4' energy: -77.644
flat angles C4'-P-C4' energy: -80.539
flat angles P-C4'-P energy: -48.639
tors. eta vs tors. theta energy: -37.195
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 17
Temperature: 1.250000
Total energy: -626.891867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.891867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.391867 (E_RNA)
where:
Base-Base interactions energy: -361.359
where: short stacking energy: -211.287
Base-Backbone interact. energy: -1.108
local terms energy: -301.924178
where:
bonds (distance) C4'-P energy: -68.706
bonds (distance) P-C4' energy: -80.425
flat angles C4'-P-C4' energy: -89.752
flat angles P-C4'-P energy: -38.743
tors. eta vs tors. theta energy: -24.297
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 17
Temperature: 1.300000
Total energy: -342.218556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.218556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.718556 (E_RNA)
where:
Base-Base interactions energy: -138.468
where: short stacking energy: -116.736
Base-Backbone interact. energy: 0.564
local terms energy: -241.814131
where:
bonds (distance) C4'-P energy: -69.606
bonds (distance) P-C4' energy: -76.166
flat angles C4'-P-C4' energy: -71.632
flat angles P-C4'-P energy: -37.494
tors. eta vs tors. theta energy: 13.083
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -394.299592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.299592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.799592 (E_RNA)
where:
Base-Base interactions energy: -176.372
where: short stacking energy: -115.736
Base-Backbone interact. energy: -0.346
local terms energy: -255.081737
where:
bonds (distance) C4'-P energy: -87.882
bonds (distance) P-C4' energy: -71.827
flat angles C4'-P-C4' energy: -70.247
flat angles P-C4'-P energy: -35.794
tors. eta vs tors. theta energy: 10.668
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -1281.671227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.671227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.171227 (E_RNA)
where:
Base-Base interactions energy: -855.737
where: short stacking energy: -407.349
Base-Backbone interact. energy: -0.643
local terms energy: -462.791570
where:
bonds (distance) C4'-P energy: -91.225
bonds (distance) P-C4' energy: -84.410
flat angles C4'-P-C4' energy: -108.318
flat angles P-C4'-P energy: -69.137
tors. eta vs tors. theta energy: -109.701
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 18
Temperature: 0.950000
Total energy: -1224.111092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.111092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.611092 (E_RNA)
where:
Base-Base interactions energy: -816.888
where: short stacking energy: -411.523
Base-Backbone interact. energy: 0.811
local terms energy: -445.534102
where:
bonds (distance) C4'-P energy: -84.692
bonds (distance) P-C4' energy: -65.065
flat angles C4'-P-C4' energy: -108.943
flat angles P-C4'-P energy: -64.471
tors. eta vs tors. theta energy: -122.364
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 18
Temperature: 1.000000
Total energy: -1080.565227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.565227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.065227 (E_RNA)
where:
Base-Base interactions energy: -720.818
where: short stacking energy: -347.574
Base-Backbone interact. energy: -2.112
local terms energy: -395.134710
where:
bonds (distance) C4'-P energy: -83.163
bonds (distance) P-C4' energy: -92.129
flat angles C4'-P-C4' energy: -93.927
flat angles P-C4'-P energy: -50.582
tors. eta vs tors. theta energy: -75.334
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -1059.527850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.527850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.027850 (E_RNA)
where:
Base-Base interactions energy: -691.987
where: short stacking energy: -327.408
Base-Backbone interact. energy: -1.264
local terms energy: -403.776733
where:
bonds (distance) C4'-P energy: -80.852
bonds (distance) P-C4' energy: -92.529
flat angles C4'-P-C4' energy: -99.152
flat angles P-C4'-P energy: -61.562
tors. eta vs tors. theta energy: -69.683
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 18
Temperature: 1.100000
Total energy: -896.013438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.013438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.513438 (E_RNA)
where:
Base-Base interactions energy: -538.289
where: short stacking energy: -266.687
Base-Backbone interact. energy: 1.443
local terms energy: -396.667471
where:
bonds (distance) C4'-P energy: -86.921
bonds (distance) P-C4' energy: -91.104
flat angles C4'-P-C4' energy: -95.648
flat angles P-C4'-P energy: -64.452
tors. eta vs tors. theta energy: -58.544
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -637.112074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.112074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.612074 (E_RNA)
where:
Base-Base interactions energy: -335.547
where: short stacking energy: -194.939
Base-Backbone interact. energy: 1.216
local terms energy: -340.280807
where:
bonds (distance) C4'-P energy: -86.720
bonds (distance) P-C4' energy: -94.105
flat angles C4'-P-C4' energy: -83.251
flat angles P-C4'-P energy: -45.201
tors. eta vs tors. theta energy: -31.003
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 18
Temperature: 1.200000
Total energy: -746.148851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.148851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.648851 (E_RNA)
where:
Base-Base interactions energy: -427.321
where: short stacking energy: -241.894
Base-Backbone interact. energy: -1.407
local terms energy: -354.920819
where:
bonds (distance) C4'-P energy: -79.114
bonds (distance) P-C4' energy: -96.976
flat angles C4'-P-C4' energy: -76.870
flat angles P-C4'-P energy: -52.376
tors. eta vs tors. theta energy: -49.583
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -582.222140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.222140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.722140 (E_RNA)
where:
Base-Base interactions energy: -325.303
where: short stacking energy: -179.485
Base-Backbone interact. energy: -0.029
local terms energy: -294.390403
where:
bonds (distance) C4'-P energy: -78.782
bonds (distance) P-C4' energy: -85.113
flat angles C4'-P-C4' energy: -67.492
flat angles P-C4'-P energy: -49.838
tors. eta vs tors. theta energy: -13.166
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 18
Temperature: 1.300000
Total energy: -450.084044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.084044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.584044 (E_RNA)
where:
Base-Base interactions energy: -222.080
where: short stacking energy: -149.351
Base-Backbone interact. energy: -1.432
local terms energy: -264.071574
where:
bonds (distance) C4'-P energy: -64.515
bonds (distance) P-C4' energy: -86.586
flat angles C4'-P-C4' energy: -80.334
flat angles P-C4'-P energy: -33.509
tors. eta vs tors. theta energy: 0.873
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -322.416171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.416171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.916171 (E_RNA)
where:
Base-Base interactions energy: -127.965
where: short stacking energy: -106.127
Base-Backbone interact. energy: 1.483
local terms energy: -233.433403
where:
bonds (distance) C4'-P energy: -69.596
bonds (distance) P-C4' energy: -88.270
flat angles C4'-P-C4' energy: -67.938
flat angles P-C4'-P energy: -30.024
tors. eta vs tors. theta energy: 22.395
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -1345.441434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.441434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1382.941434 (E_RNA)
where:
Base-Base interactions energy: -922.932
where: short stacking energy: -437.258
Base-Backbone interact. energy: -0.196
local terms energy: -459.812837
where:
bonds (distance) C4'-P energy: -90.087
bonds (distance) P-C4' energy: -93.547
flat angles C4'-P-C4' energy: -102.369
flat angles P-C4'-P energy: -58.276
tors. eta vs tors. theta energy: -115.533
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 19
Temperature: 0.950000
Total energy: -1244.093697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.093697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.593697 (E_RNA)
where:
Base-Base interactions energy: -813.365
where: short stacking energy: -410.849
Base-Backbone interact. energy: -1.138
local terms energy: -467.090488
where:
bonds (distance) C4'-P energy: -87.522
bonds (distance) P-C4' energy: -104.828
flat angles C4'-P-C4' energy: -93.707
flat angles P-C4'-P energy: -66.267
tors. eta vs tors. theta energy: -114.766
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 19
Temperature: 1.000000
Total energy: -1059.495965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.495965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.995965 (E_RNA)
where:
Base-Base interactions energy: -692.616
where: short stacking energy: -326.811
Base-Backbone interact. energy: 1.203
local terms energy: -405.582335
where:
bonds (distance) C4'-P energy: -78.247
bonds (distance) P-C4' energy: -91.664
flat angles C4'-P-C4' energy: -91.816
flat angles P-C4'-P energy: -67.595
tors. eta vs tors. theta energy: -76.261
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 19
Temperature: 1.050000
Total energy: -1045.173928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.173928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.673928 (E_RNA)
where:
Base-Base interactions energy: -711.980
where: short stacking energy: -354.321
Base-Backbone interact. energy: -1.329
local terms energy: -369.365024
where:
bonds (distance) C4'-P energy: -69.906
bonds (distance) P-C4' energy: -74.259
flat angles C4'-P-C4' energy: -96.354
flat angles P-C4'-P energy: -57.314
tors. eta vs tors. theta energy: -71.532
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 19
Temperature: 1.100000
Total energy: -878.191560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.191560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.691560 (E_RNA)
where:
Base-Base interactions energy: -564.804
where: short stacking energy: -288.822
Base-Backbone interact. energy: -2.126
local terms energy: -348.761712
where:
bonds (distance) C4'-P energy: -74.691
bonds (distance) P-C4' energy: -82.237
flat angles C4'-P-C4' energy: -76.712
flat angles P-C4'-P energy: -55.510
tors. eta vs tors. theta energy: -59.612
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 19
Temperature: 1.150000
Total energy: -715.395176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.395176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.895176 (E_RNA)
where:
Base-Base interactions energy: -423.618
where: short stacking energy: -232.466
Base-Backbone interact. energy: -0.948
local terms energy: -328.328677
where:
bonds (distance) C4'-P energy: -83.129
bonds (distance) P-C4' energy: -80.321
flat angles C4'-P-C4' energy: -82.011
flat angles P-C4'-P energy: -44.089
tors. eta vs tors. theta energy: -38.779
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 19
Temperature: 1.200000
Total energy: -626.375609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.375609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.875609 (E_RNA)
where:
Base-Base interactions energy: -365.435
where: short stacking energy: -209.060
Base-Backbone interact. energy: -1.519
local terms energy: -296.921962
where:
bonds (distance) C4'-P energy: -81.909
bonds (distance) P-C4' energy: -80.970
flat angles C4'-P-C4' energy: -83.874
flat angles P-C4'-P energy: -24.934
tors. eta vs tors. theta energy: -25.235
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 19
Temperature: 1.250000
Total energy: -579.101592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.101592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.601592 (E_RNA)
where:
Base-Base interactions energy: -313.623
where: short stacking energy: -176.214
Base-Backbone interact. energy: -1.663
local terms energy: -301.315601
where:
bonds (distance) C4'-P energy: -70.034
bonds (distance) P-C4' energy: -87.788
flat angles C4'-P-C4' energy: -69.281
flat angles P-C4'-P energy: -51.752
tors. eta vs tors. theta energy: -22.461
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 19
Temperature: 1.300000
Total energy: -444.156016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.156016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.656016 (E_RNA)
where:
Base-Base interactions energy: -213.097
where: short stacking energy: -139.728
Base-Backbone interact. energy: 0.010
local terms energy: -268.568582
where:
bonds (distance) C4'-P energy: -79.847
bonds (distance) P-C4' energy: -85.669
flat angles C4'-P-C4' energy: -56.897
flat angles P-C4'-P energy: -48.317
tors. eta vs tors. theta energy: 2.162
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -335.086418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.086418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.586418 (E_RNA)
where:
Base-Base interactions energy: -132.562
where: short stacking energy: -107.681
Base-Backbone interact. energy: -2.605
local terms energy: -237.418649
where:
bonds (distance) C4'-P energy: -79.382
bonds (distance) P-C4' energy: -77.802
flat angles C4'-P-C4' energy: -67.665
flat angles P-C4'-P energy: -23.543
tors. eta vs tors. theta energy: 10.973
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -1348.127971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.127971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1385.627971 (E_RNA)
where:
Base-Base interactions energy: -919.169
where: short stacking energy: -436.049
Base-Backbone interact. energy: -2.283
local terms energy: -464.175710
where:
bonds (distance) C4'-P energy: -86.561
bonds (distance) P-C4' energy: -89.568
flat angles C4'-P-C4' energy: -99.901
flat angles P-C4'-P energy: -68.417
tors. eta vs tors. theta energy: -119.728
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 20
Temperature: 0.950000
Total energy: -1263.582932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.582932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.082932 (E_RNA)
where:
Base-Base interactions energy: -833.076
where: short stacking energy: -412.443
Base-Backbone interact. energy: -4.246
local terms energy: -463.760154
where:
bonds (distance) C4'-P energy: -98.112
bonds (distance) P-C4' energy: -87.172
flat angles C4'-P-C4' energy: -100.839
flat angles P-C4'-P energy: -75.164
tors. eta vs tors. theta energy: -102.474
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 20
Temperature: 1.000000
Total energy: -1043.241195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.241195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.741195 (E_RNA)
where:
Base-Base interactions energy: -674.409
where: short stacking energy: -315.177
Base-Backbone interact. energy: 2.255
local terms energy: -408.587617
where:
bonds (distance) C4'-P energy: -100.426
bonds (distance) P-C4' energy: -93.384
flat angles C4'-P-C4' energy: -92.701
flat angles P-C4'-P energy: -59.327
tors. eta vs tors. theta energy: -62.750
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -1016.275364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.275364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.775364 (E_RNA)
where:
Base-Base interactions energy: -664.289
where: short stacking energy: -346.175
Base-Backbone interact. energy: -0.563
local terms energy: -388.922644
where:
bonds (distance) C4'-P energy: -85.814
bonds (distance) P-C4' energy: -88.848
flat angles C4'-P-C4' energy: -74.136
flat angles P-C4'-P energy: -49.888
tors. eta vs tors. theta energy: -90.237
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 20
Temperature: 1.100000
Total energy: -778.529224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.529224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.029224 (E_RNA)
where:
Base-Base interactions energy: -443.216
where: short stacking energy: -248.356
Base-Backbone interact. energy: -2.585
local terms energy: -370.227994
where:
bonds (distance) C4'-P energy: -79.806
bonds (distance) P-C4' energy: -96.831
flat angles C4'-P-C4' energy: -86.083
flat angles P-C4'-P energy: -58.696
tors. eta vs tors. theta energy: -48.813
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 20
Temperature: 1.150000
Total energy: -760.632383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.632383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.132383 (E_RNA)
where:
Base-Base interactions energy: -482.106
where: short stacking energy: -250.779
Base-Backbone interact. energy: -1.954
local terms energy: -314.072981
where:
bonds (distance) C4'-P energy: -62.907
bonds (distance) P-C4' energy: -78.354
flat angles C4'-P-C4' energy: -73.910
flat angles P-C4'-P energy: -47.666
tors. eta vs tors. theta energy: -51.237
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 20
Temperature: 1.200000
Total energy: -621.331810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.331810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.831810 (E_RNA)
where:
Base-Base interactions energy: -353.523
where: short stacking energy: -227.091
Base-Backbone interact. energy: -1.571
local terms energy: -303.737988
where:
bonds (distance) C4'-P energy: -74.861
bonds (distance) P-C4' energy: -72.658
flat angles C4'-P-C4' energy: -83.593
flat angles P-C4'-P energy: -44.164
tors. eta vs tors. theta energy: -28.463
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 20
Temperature: 1.250000
Total energy: -518.102093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.102093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.602093 (E_RNA)
where:
Base-Base interactions energy: -273.821
where: short stacking energy: -163.442
Base-Backbone interact. energy: -1.223
local terms energy: -280.558627
where:
bonds (distance) C4'-P energy: -82.517
bonds (distance) P-C4' energy: -67.611
flat angles C4'-P-C4' energy: -75.146
flat angles P-C4'-P energy: -53.122
tors. eta vs tors. theta energy: -2.162
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 20
Temperature: 1.300000
Total energy: -383.396508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.396508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.896508 (E_RNA)
where:
Base-Base interactions energy: -187.244
where: short stacking energy: -124.671
Base-Backbone interact. energy: -0.397
local terms energy: -233.255828
where:
bonds (distance) C4'-P energy: -73.871
bonds (distance) P-C4' energy: -76.399
flat angles C4'-P-C4' energy: -64.247
flat angles P-C4'-P energy: -33.309
tors. eta vs tors. theta energy: 14.571
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -453.017705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.017705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.517705 (E_RNA)
where:
Base-Base interactions energy: -209.382
where: short stacking energy: -130.960
Base-Backbone interact. energy: 1.703
local terms energy: -282.839098
where:
bonds (distance) C4'-P energy: -73.614
bonds (distance) P-C4' energy: -80.009
flat angles C4'-P-C4' energy: -81.458
flat angles P-C4'-P energy: -38.382
tors. eta vs tors. theta energy: -9.376
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -1348.887455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.887455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1386.387455 (E_RNA)
where:
Base-Base interactions energy: -888.207
where: short stacking energy: -421.664
Base-Backbone interact. energy: -2.450
local terms energy: -495.730453
where:
bonds (distance) C4'-P energy: -96.057
bonds (distance) P-C4' energy: -99.035
flat angles C4'-P-C4' energy: -103.196
flat angles P-C4'-P energy: -74.278
tors. eta vs tors. theta energy: -123.164
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 21
Temperature: 0.950000
Total energy: -1281.587867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.587867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.087867 (E_RNA)
where:
Base-Base interactions energy: -859.156
where: short stacking energy: -407.982
Base-Backbone interact. energy: -4.259
local terms energy: -455.672949
where:
bonds (distance) C4'-P energy: -88.696
bonds (distance) P-C4' energy: -86.340
flat angles C4'-P-C4' energy: -108.253
flat angles P-C4'-P energy: -65.423
tors. eta vs tors. theta energy: -106.960
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 21
Temperature: 1.000000
Total energy: -1065.460170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.460170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.960170 (E_RNA)
where:
Base-Base interactions energy: -671.423
where: short stacking energy: -318.814
Base-Backbone interact. energy: -0.906
local terms energy: -430.631022
where:
bonds (distance) C4'-P energy: -87.501
bonds (distance) P-C4' energy: -94.853
flat angles C4'-P-C4' energy: -104.050
flat angles P-C4'-P energy: -60.763
tors. eta vs tors. theta energy: -83.464
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 21
Temperature: 1.050000
Total energy: -1045.617570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.617570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.117570 (E_RNA)
where:
Base-Base interactions energy: -684.331
where: short stacking energy: -317.887
Base-Backbone interact. energy: -0.245
local terms energy: -398.541332
where:
bonds (distance) C4'-P energy: -86.351
bonds (distance) P-C4' energy: -91.114
flat angles C4'-P-C4' energy: -85.965
flat angles P-C4'-P energy: -50.556
tors. eta vs tors. theta energy: -84.555
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 21
Temperature: 1.100000
Total energy: -758.691591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.691591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.191591 (E_RNA)
where:
Base-Base interactions energy: -438.167
where: short stacking energy: -244.991
Base-Backbone interact. energy: -2.485
local terms energy: -355.540262
where:
bonds (distance) C4'-P energy: -79.899
bonds (distance) P-C4' energy: -82.290
flat angles C4'-P-C4' energy: -92.757
flat angles P-C4'-P energy: -61.029
tors. eta vs tors. theta energy: -39.566
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 21
Temperature: 1.150000
Total energy: -771.532706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.532706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.032706 (E_RNA)
where:
Base-Base interactions energy: -454.209
where: short stacking energy: -263.310
Base-Backbone interact. energy: -2.076
local terms energy: -352.748019
where:
bonds (distance) C4'-P energy: -72.313
bonds (distance) P-C4' energy: -86.010
flat angles C4'-P-C4' energy: -90.832
flat angles P-C4'-P energy: -45.977
tors. eta vs tors. theta energy: -57.616
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 21
Temperature: 1.200000
Total energy: -686.242973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.242973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.742973 (E_RNA)
where:
Base-Base interactions energy: -403.280
where: short stacking energy: -225.192
Base-Backbone interact. energy: -1.819
local terms energy: -318.644443
where:
bonds (distance) C4'-P energy: -83.846
bonds (distance) P-C4' energy: -81.481
flat angles C4'-P-C4' energy: -63.940
flat angles P-C4'-P energy: -50.856
tors. eta vs tors. theta energy: -38.522
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 21
Temperature: 1.250000
Total energy: -455.852417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.852417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.352417 (E_RNA)
where:
Base-Base interactions energy: -203.806
where: short stacking energy: -134.356
Base-Backbone interact. energy: 0.561
local terms energy: -290.107130
where:
bonds (distance) C4'-P energy: -93.680
bonds (distance) P-C4' energy: -84.153
flat angles C4'-P-C4' energy: -85.757
flat angles P-C4'-P energy: -36.919
tors. eta vs tors. theta energy: 10.403
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 21
Temperature: 1.300000
Total energy: -458.402684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.402684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.902684 (E_RNA)
where:
Base-Base interactions energy: -242.910
where: short stacking energy: -159.007
Base-Backbone interact. energy: -2.523
local terms energy: -250.469712
where:
bonds (distance) C4'-P energy: -83.011
bonds (distance) P-C4' energy: -61.067
flat angles C4'-P-C4' energy: -67.401
flat angles P-C4'-P energy: -36.608
tors. eta vs tors. theta energy: -2.382
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -429.615730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.615730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.115730 (E_RNA)
where:
Base-Base interactions energy: -204.444
where: short stacking energy: -125.161
Base-Backbone interact. energy: -0.891
local terms energy: -261.780434
where:
bonds (distance) C4'-P energy: -79.236
bonds (distance) P-C4' energy: -74.596
flat angles C4'-P-C4' energy: -72.954
flat angles P-C4'-P energy: -29.498
tors. eta vs tors. theta energy: -5.497
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -1346.877883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1346.877883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1384.377883 (E_RNA)
where:
Base-Base interactions energy: -905.464
where: short stacking energy: -403.425
Base-Backbone interact. energy: -2.437
local terms energy: -476.477120
where:
bonds (distance) C4'-P energy: -98.438
bonds (distance) P-C4' energy: -93.355
flat angles C4'-P-C4' energy: -109.391
flat angles P-C4'-P energy: -62.574
tors. eta vs tors. theta energy: -112.719
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 22
Temperature: 0.950000
Total energy: -1269.525904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.525904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.025904 (E_RNA)
where:
Base-Base interactions energy: -848.712
where: short stacking energy: -405.405
Base-Backbone interact. energy: 0.345
local terms energy: -458.658685
where:
bonds (distance) C4'-P energy: -82.585
bonds (distance) P-C4' energy: -100.897
flat angles C4'-P-C4' energy: -94.520
flat angles P-C4'-P energy: -72.121
tors. eta vs tors. theta energy: -108.536
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 22
Temperature: 1.000000
Total energy: -1118.747810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.747810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.247810 (E_RNA)
where:
Base-Base interactions energy: -714.440
where: short stacking energy: -340.848
Base-Backbone interact. energy: -2.824
local terms energy: -438.983492
where:
bonds (distance) C4'-P energy: -91.273
bonds (distance) P-C4' energy: -91.570
flat angles C4'-P-C4' energy: -97.319
flat angles P-C4'-P energy: -72.201
tors. eta vs tors. theta energy: -86.619
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 22
Temperature: 1.050000
Total energy: -1072.260560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.260560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.760560 (E_RNA)
where:
Base-Base interactions energy: -697.661
where: short stacking energy: -340.791
Base-Backbone interact. energy: -2.972
local terms energy: -409.127232
where:
bonds (distance) C4'-P energy: -89.501
bonds (distance) P-C4' energy: -86.891
flat angles C4'-P-C4' energy: -96.141
flat angles P-C4'-P energy: -55.963
tors. eta vs tors. theta energy: -80.631
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 22
Temperature: 1.100000
Total energy: -858.848451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.848451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.348451 (E_RNA)
where:
Base-Base interactions energy: -531.798
where: short stacking energy: -297.021
Base-Backbone interact. energy: 4.152
local terms energy: -368.702857
where:
bonds (distance) C4'-P energy: -85.021
bonds (distance) P-C4' energy: -74.816
flat angles C4'-P-C4' energy: -85.844
flat angles P-C4'-P energy: -60.440
tors. eta vs tors. theta energy: -62.582
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 22
Temperature: 1.150000
Total energy: -724.722187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.722187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.222187 (E_RNA)
where:
Base-Base interactions energy: -417.591
where: short stacking energy: -240.872
Base-Backbone interact. energy: 0.571
local terms energy: -345.202096
where:
bonds (distance) C4'-P energy: -85.630
bonds (distance) P-C4' energy: -79.189
flat angles C4'-P-C4' energy: -85.326
flat angles P-C4'-P energy: -43.142
tors. eta vs tors. theta energy: -51.915
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 22
Temperature: 1.200000
Total energy: -677.047650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.047650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.547650 (E_RNA)
where:
Base-Base interactions energy: -384.943
where: short stacking energy: -214.954
Base-Backbone interact. energy: -1.345
local terms energy: -328.260197
where:
bonds (distance) C4'-P energy: -76.386
bonds (distance) P-C4' energy: -78.487
flat angles C4'-P-C4' energy: -97.420
flat angles P-C4'-P energy: -42.012
tors. eta vs tors. theta energy: -33.955
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 22
Temperature: 1.250000
Total energy: -474.142848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.142848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.642848 (E_RNA)
where:
Base-Base interactions energy: -233.489
where: short stacking energy: -150.660
Base-Backbone interact. energy: -0.434
local terms energy: -277.719905
where:
bonds (distance) C4'-P energy: -82.391
bonds (distance) P-C4' energy: -98.369
flat angles C4'-P-C4' energy: -52.719
flat angles P-C4'-P energy: -44.105
tors. eta vs tors. theta energy: -0.137
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 22
Temperature: 1.300000
Total energy: -384.104620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.104620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.604620 (E_RNA)
where:
Base-Base interactions energy: -155.567
where: short stacking energy: -148.655
Base-Backbone interact. energy: 3.011
local terms energy: -269.049026
where:
bonds (distance) C4'-P energy: -76.540
bonds (distance) P-C4' energy: -84.483
flat angles C4'-P-C4' energy: -70.271
flat angles P-C4'-P energy: -50.227
tors. eta vs tors. theta energy: 12.472
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -463.108587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.108587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.608587 (E_RNA)
where:
Base-Base interactions energy: -220.804
where: short stacking energy: -127.278
Base-Backbone interact. energy: 3.789
local terms energy: -283.593304
where:
bonds (distance) C4'-P energy: -83.449
bonds (distance) P-C4' energy: -75.051
flat angles C4'-P-C4' energy: -75.979
flat angles P-C4'-P energy: -37.795
tors. eta vs tors. theta energy: -11.321
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -1394.781656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1394.781656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1432.281656 (E_RNA)
where:
Base-Base interactions energy: -930.171
where: short stacking energy: -402.986
Base-Backbone interact. energy: -4.168
local terms energy: -497.941861
where:
bonds (distance) C4'-P energy: -97.605
bonds (distance) P-C4' energy: -101.594
flat angles C4'-P-C4' energy: -114.219
flat angles P-C4'-P energy: -67.142
tors. eta vs tors. theta energy: -117.382
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 23
Temperature: 0.950000
Total energy: -1322.470664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.470664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.970664 (E_RNA)
where:
Base-Base interactions energy: -894.619
where: short stacking energy: -414.137
Base-Backbone interact. energy: -2.503
local terms energy: -462.848598
where:
bonds (distance) C4'-P energy: -75.195
bonds (distance) P-C4' energy: -92.699
flat angles C4'-P-C4' energy: -114.734
flat angles P-C4'-P energy: -64.128
tors. eta vs tors. theta energy: -116.092
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 23
Temperature: 1.000000
Total energy: -1122.736171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.736171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.236171 (E_RNA)
where:
Base-Base interactions energy: -766.971
where: short stacking energy: -352.624
Base-Backbone interact. energy: 0.284
local terms energy: -393.549462
where:
bonds (distance) C4'-P energy: -94.236
bonds (distance) P-C4' energy: -77.883
flat angles C4'-P-C4' energy: -92.664
flat angles P-C4'-P energy: -54.990
tors. eta vs tors. theta energy: -73.777
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 23
Temperature: 1.050000
Total energy: -1028.078523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.078523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.578523 (E_RNA)
where:
Base-Base interactions energy: -677.697
where: short stacking energy: -302.734
Base-Backbone interact. energy: -5.318
local terms energy: -382.562936
where:
bonds (distance) C4'-P energy: -80.838
bonds (distance) P-C4' energy: -85.448
flat angles C4'-P-C4' energy: -87.934
flat angles P-C4'-P energy: -52.423
tors. eta vs tors. theta energy: -75.921
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 23
Temperature: 1.100000
Total energy: -866.639376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.639376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.139376 (E_RNA)
where:
Base-Base interactions energy: -543.215
where: short stacking energy: -283.867
Base-Backbone interact. energy: 0.402
local terms energy: -361.326481
where:
bonds (distance) C4'-P energy: -90.584
bonds (distance) P-C4' energy: -87.076
flat angles C4'-P-C4' energy: -87.310
flat angles P-C4'-P energy: -50.994
tors. eta vs tors. theta energy: -45.362
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 23
Temperature: 1.150000
Total energy: -738.469186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.469186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.969186 (E_RNA)
where:
Base-Base interactions energy: -418.419
where: short stacking energy: -249.256
Base-Backbone interact. energy: 0.840
local terms energy: -358.389903
where:
bonds (distance) C4'-P energy: -83.414
bonds (distance) P-C4' energy: -89.736
flat angles C4'-P-C4' energy: -86.927
flat angles P-C4'-P energy: -52.961
tors. eta vs tors. theta energy: -45.353
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 23
Temperature: 1.200000
Total energy: -659.998243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.998243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.498243 (E_RNA)
where:
Base-Base interactions energy: -361.460
where: short stacking energy: -236.254
Base-Backbone interact. energy: 0.608
local terms energy: -336.646005
where:
bonds (distance) C4'-P energy: -72.503
bonds (distance) P-C4' energy: -78.729
flat angles C4'-P-C4' energy: -96.989
flat angles P-C4'-P energy: -55.774
tors. eta vs tors. theta energy: -32.651
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -522.821138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.821138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.321138 (E_RNA)
where:
Base-Base interactions energy: -274.620
where: short stacking energy: -190.444
Base-Backbone interact. energy: -2.910
local terms energy: -282.791365
where:
bonds (distance) C4'-P energy: -73.564
bonds (distance) P-C4' energy: -77.427
flat angles C4'-P-C4' energy: -72.246
flat angles P-C4'-P energy: -43.713
tors. eta vs tors. theta energy: -15.841
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 23
Temperature: 1.300000
Total energy: -381.803297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.803297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.303297 (E_RNA)
where:
Base-Base interactions energy: -170.691
where: short stacking energy: -137.209
Base-Backbone interact. energy: 4.037
local terms energy: -252.649803
where:
bonds (distance) C4'-P energy: -80.529
bonds (distance) P-C4' energy: -68.347
flat angles C4'-P-C4' energy: -77.910
flat angles P-C4'-P energy: -32.686
tors. eta vs tors. theta energy: 6.823
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -497.127325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.127325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.627325 (E_RNA)
where:
Base-Base interactions energy: -271.004
where: short stacking energy: -151.506
Base-Backbone interact. energy: 7.913
local terms energy: -271.536692
where:
bonds (distance) C4'-P energy: -66.024
bonds (distance) P-C4' energy: -83.713
flat angles C4'-P-C4' energy: -71.164
flat angles P-C4'-P energy: -46.244
tors. eta vs tors. theta energy: -4.391
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -1387.760860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1387.760860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1425.260860 (E_RNA)
where:
Base-Base interactions energy: -958.364
where: short stacking energy: -422.870
Base-Backbone interact. energy: -4.376
local terms energy: -462.520906
where:
bonds (distance) C4'-P energy: -93.281
bonds (distance) P-C4' energy: -90.141
flat angles C4'-P-C4' energy: -103.735
flat angles P-C4'-P energy: -63.832
tors. eta vs tors. theta energy: -111.531
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 24
Temperature: 0.950000
Total energy: -1306.868952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.868952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.368952 (E_RNA)
where:
Base-Base interactions energy: -884.261
where: short stacking energy: -437.962
Base-Backbone interact. energy: -3.033
local terms energy: -457.075701
where:
bonds (distance) C4'-P energy: -84.285
bonds (distance) P-C4' energy: -89.156
flat angles C4'-P-C4' energy: -96.465
flat angles P-C4'-P energy: -73.752
tors. eta vs tors. theta energy: -113.418
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 24
Temperature: 1.000000
Total energy: -1156.392865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.392865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.892865 (E_RNA)
where:
Base-Base interactions energy: -777.069
where: short stacking energy: -345.782
Base-Backbone interact. energy: -5.659
local terms energy: -411.164832
where:
bonds (distance) C4'-P energy: -87.620
bonds (distance) P-C4' energy: -81.860
flat angles C4'-P-C4' energy: -95.620
flat angles P-C4'-P energy: -52.487
tors. eta vs tors. theta energy: -93.578
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 24
Temperature: 1.050000
Total energy: -1025.339858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.339858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.839858 (E_RNA)
where:
Base-Base interactions energy: -665.220
where: short stacking energy: -328.365
Base-Backbone interact. energy: -0.050
local terms energy: -397.569289
where:
bonds (distance) C4'-P energy: -79.062
bonds (distance) P-C4' energy: -89.222
flat angles C4'-P-C4' energy: -97.042
flat angles P-C4'-P energy: -61.325
tors. eta vs tors. theta energy: -70.919
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 24
Temperature: 1.100000
Total energy: -945.053227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.053227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.553227 (E_RNA)
where:
Base-Base interactions energy: -600.555
where: short stacking energy: -279.124
Base-Backbone interact. energy: -1.919
local terms energy: -380.078927
where:
bonds (distance) C4'-P energy: -90.261
bonds (distance) P-C4' energy: -89.615
flat angles C4'-P-C4' energy: -94.825
flat angles P-C4'-P energy: -52.732
tors. eta vs tors. theta energy: -52.646
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 24
Temperature: 1.150000
Total energy: -730.177168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.177168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.677168 (E_RNA)
where:
Base-Base interactions energy: -421.880
where: short stacking energy: -229.304
Base-Backbone interact. energy: -1.293
local terms energy: -344.504182
where:
bonds (distance) C4'-P energy: -98.379
bonds (distance) P-C4' energy: -91.152
flat angles C4'-P-C4' energy: -64.545
flat angles P-C4'-P energy: -52.594
tors. eta vs tors. theta energy: -37.834
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 24
Temperature: 1.200000
Total energy: -658.499824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.499824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.999824 (E_RNA)
where:
Base-Base interactions energy: -373.278
where: short stacking energy: -217.902
Base-Backbone interact. energy: -2.379
local terms energy: -320.342520
where:
bonds (distance) C4'-P energy: -79.478
bonds (distance) P-C4' energy: -85.392
flat angles C4'-P-C4' energy: -64.681
flat angles P-C4'-P energy: -49.650
tors. eta vs tors. theta energy: -41.142
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 24
Temperature: 1.250000
Total energy: -567.209988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.209988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.709988 (E_RNA)
where:
Base-Base interactions energy: -309.904
where: short stacking energy: -170.290
Base-Backbone interact. energy: -1.323
local terms energy: -293.483290
where:
bonds (distance) C4'-P energy: -63.416
bonds (distance) P-C4' energy: -84.743
flat angles C4'-P-C4' energy: -74.132
flat angles P-C4'-P energy: -54.218
tors. eta vs tors. theta energy: -16.975
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 24
Temperature: 1.300000
Total energy: -509.298836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.298836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.798836 (E_RNA)
where:
Base-Base interactions energy: -286.702
where: short stacking energy: -154.126
Base-Backbone interact. energy: 3.676
local terms energy: -263.773034
where:
bonds (distance) C4'-P energy: -76.197
bonds (distance) P-C4' energy: -65.437
flat angles C4'-P-C4' energy: -77.361
flat angles P-C4'-P energy: -44.967
tors. eta vs tors. theta energy: 0.188
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -388.445020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.445020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.945020 (E_RNA)
where:
Base-Base interactions energy: -159.032
where: short stacking energy: -111.110
Base-Backbone interact. energy: 4.599
local terms energy: -271.511777
where:
bonds (distance) C4'-P energy: -69.802
bonds (distance) P-C4' energy: -78.987
flat angles C4'-P-C4' energy: -69.659
flat angles P-C4'-P energy: -52.390
tors. eta vs tors. theta energy: -0.675
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -1391.785195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1391.785195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1429.285195 (E_RNA)
where:
Base-Base interactions energy: -950.049
where: short stacking energy: -422.333
Base-Backbone interact. energy: -3.042
local terms energy: -476.193284
where:
bonds (distance) C4'-P energy: -100.653
bonds (distance) P-C4' energy: -100.137
flat angles C4'-P-C4' energy: -95.202
flat angles P-C4'-P energy: -70.305
tors. eta vs tors. theta energy: -109.896
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 25
Temperature: 0.950000
Total energy: -1312.278789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.278789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1349.778789 (E_RNA)
where:
Base-Base interactions energy: -888.031
where: short stacking energy: -402.329
Base-Backbone interact. energy: 0.766
local terms energy: -462.514268
where:
bonds (distance) C4'-P energy: -88.835
bonds (distance) P-C4' energy: -98.043
flat angles C4'-P-C4' energy: -103.386
flat angles P-C4'-P energy: -71.148
tors. eta vs tors. theta energy: -101.103
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 25
Temperature: 1.000000
Total energy: -1184.794001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.794001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.294001 (E_RNA)
where:
Base-Base interactions energy: -794.460
where: short stacking energy: -366.437
Base-Backbone interact. energy: -1.562
local terms energy: -426.271935
where:
bonds (distance) C4'-P energy: -92.039
bonds (distance) P-C4' energy: -100.788
flat angles C4'-P-C4' energy: -83.846
flat angles P-C4'-P energy: -56.122
tors. eta vs tors. theta energy: -93.476
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 25
Temperature: 1.050000
Total energy: -1012.312267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.312267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.812267 (E_RNA)
where:
Base-Base interactions energy: -672.959
where: short stacking energy: -325.828
Base-Backbone interact. energy: -2.518
local terms energy: -374.335395
where:
bonds (distance) C4'-P energy: -74.461
bonds (distance) P-C4' energy: -87.832
flat angles C4'-P-C4' energy: -87.011
flat angles P-C4'-P energy: -56.258
tors. eta vs tors. theta energy: -68.775
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -946.698071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.698071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.198071 (E_RNA)
where:
Base-Base interactions energy: -591.340
where: short stacking energy: -288.613
Base-Backbone interact. energy: -0.678
local terms energy: -392.180001
where:
bonds (distance) C4'-P energy: -90.325
bonds (distance) P-C4' energy: -82.912
flat angles C4'-P-C4' energy: -90.506
flat angles P-C4'-P energy: -68.412
tors. eta vs tors. theta energy: -60.025
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 25
Temperature: 1.150000
Total energy: -802.135347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.135347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.635347 (E_RNA)
where:
Base-Base interactions energy: -490.215
where: short stacking energy: -263.255
Base-Backbone interact. energy: 1.219
local terms energy: -350.639871
where:
bonds (distance) C4'-P energy: -84.456
bonds (distance) P-C4' energy: -80.201
flat angles C4'-P-C4' energy: -80.778
flat angles P-C4'-P energy: -66.251
tors. eta vs tors. theta energy: -38.954
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 25
Temperature: 1.200000
Total energy: -643.026325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.026325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.526325 (E_RNA)
where:
Base-Base interactions energy: -369.241
where: short stacking energy: -225.577
Base-Backbone interact. energy: -1.244
local terms energy: -310.040610
where:
bonds (distance) C4'-P energy: -60.877
bonds (distance) P-C4' energy: -85.748
flat angles C4'-P-C4' energy: -75.864
flat angles P-C4'-P energy: -57.554
tors. eta vs tors. theta energy: -29.998
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 25
Temperature: 1.250000
Total energy: -500.963577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.963577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.463577 (E_RNA)
where:
Base-Base interactions energy: -273.086
where: short stacking energy: -174.182
Base-Backbone interact. energy: 0.765
local terms energy: -266.142478
where:
bonds (distance) C4'-P energy: -74.072
bonds (distance) P-C4' energy: -75.117
flat angles C4'-P-C4' energy: -58.755
flat angles P-C4'-P energy: -47.716
tors. eta vs tors. theta energy: -10.482
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 25
Temperature: 1.300000
Total energy: -524.622700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.622700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.122700 (E_RNA)
where:
Base-Base interactions energy: -266.022
where: short stacking energy: -166.603
Base-Backbone interact. energy: 1.717
local terms energy: -297.818287
where:
bonds (distance) C4'-P energy: -85.834
bonds (distance) P-C4' energy: -80.119
flat angles C4'-P-C4' energy: -74.319
flat angles P-C4'-P energy: -55.040
tors. eta vs tors. theta energy: -2.506
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -348.850151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.850151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.350151 (E_RNA)
where:
Base-Base interactions energy: -160.558
where: short stacking energy: -115.927
Base-Backbone interact. energy: 0.762
local terms energy: -226.554553
where:
bonds (distance) C4'-P energy: -69.639
bonds (distance) P-C4' energy: -85.534
flat angles C4'-P-C4' energy: -66.603
flat angles P-C4'-P energy: -15.517
tors. eta vs tors. theta energy: 10.738
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -1400.924219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1400.924219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1438.424219 (E_RNA)
where:
Base-Base interactions energy: -983.466
where: short stacking energy: -432.552
Base-Backbone interact. energy: -0.961
local terms energy: -453.997107
where:
bonds (distance) C4'-P energy: -95.215
bonds (distance) P-C4' energy: -90.705
flat angles C4'-P-C4' energy: -99.023
flat angles P-C4'-P energy: -61.688
tors. eta vs tors. theta energy: -107.366
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 26
Temperature: 0.950000
Total energy: -1320.708640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.708640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1358.208640 (E_RNA)
where:
Base-Base interactions energy: -885.419
where: short stacking energy: -426.486
Base-Backbone interact. energy: -1.699
local terms energy: -471.091083
where:
bonds (distance) C4'-P energy: -96.036
bonds (distance) P-C4' energy: -89.026
flat angles C4'-P-C4' energy: -106.662
flat angles P-C4'-P energy: -63.470
tors. eta vs tors. theta energy: -115.896
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -1222.052029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.052029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.552029 (E_RNA)
where:
Base-Base interactions energy: -828.773
where: short stacking energy: -381.014
Base-Backbone interact. energy: 1.984
local terms energy: -432.762859
where:
bonds (distance) C4'-P energy: -84.370
bonds (distance) P-C4' energy: -100.841
flat angles C4'-P-C4' energy: -97.998
flat angles P-C4'-P energy: -59.897
tors. eta vs tors. theta energy: -89.656
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 26
Temperature: 1.050000
Total energy: -1106.297719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.297719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.797719 (E_RNA)
where:
Base-Base interactions energy: -760.339
where: short stacking energy: -361.577
Base-Backbone interact. energy: -0.492
local terms energy: -382.967064
where:
bonds (distance) C4'-P energy: -64.832
bonds (distance) P-C4' energy: -92.306
flat angles C4'-P-C4' energy: -85.226
flat angles P-C4'-P energy: -53.778
tors. eta vs tors. theta energy: -86.826
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 26
Temperature: 1.100000
Total energy: -1038.135975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.135975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.635975 (E_RNA)
where:
Base-Base interactions energy: -670.122
where: short stacking energy: -325.394
Base-Backbone interact. energy: -4.522
local terms energy: -400.992678
where:
bonds (distance) C4'-P energy: -93.664
bonds (distance) P-C4' energy: -85.659
flat angles C4'-P-C4' energy: -74.456
flat angles P-C4'-P energy: -56.750
tors. eta vs tors. theta energy: -90.462
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 26
Temperature: 1.150000
Total energy: -771.057649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.057649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.557649 (E_RNA)
where:
Base-Base interactions energy: -464.954
where: short stacking energy: -245.573
Base-Backbone interact. energy: -0.940
local terms energy: -342.663902
where:
bonds (distance) C4'-P energy: -83.976
bonds (distance) P-C4' energy: -95.574
flat angles C4'-P-C4' energy: -73.873
flat angles P-C4'-P energy: -43.374
tors. eta vs tors. theta energy: -45.866
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 26
Temperature: 1.200000
Total energy: -627.098485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.098485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.598485 (E_RNA)
where:
Base-Base interactions energy: -340.236
where: short stacking energy: -202.499
Base-Backbone interact. energy: 3.529
local terms energy: -327.891470
where:
bonds (distance) C4'-P energy: -82.635
bonds (distance) P-C4' energy: -75.072
flat angles C4'-P-C4' energy: -85.510
flat angles P-C4'-P energy: -58.510
tors. eta vs tors. theta energy: -26.164
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 26
Temperature: 1.250000
Total energy: -586.441648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.441648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.941648 (E_RNA)
where:
Base-Base interactions energy: -301.843
where: short stacking energy: -182.470
Base-Backbone interact. energy: -1.731
local terms energy: -320.367322
where:
bonds (distance) C4'-P energy: -84.685
bonds (distance) P-C4' energy: -81.580
flat angles C4'-P-C4' energy: -75.987
flat angles P-C4'-P energy: -45.820
tors. eta vs tors. theta energy: -32.296
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 26
Temperature: 1.300000
Total energy: -516.270360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.270360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.770360 (E_RNA)
where:
Base-Base interactions energy: -266.687
where: short stacking energy: -147.495
Base-Backbone interact. energy: 1.203
local terms energy: -288.286105
where:
bonds (distance) C4'-P energy: -76.688
bonds (distance) P-C4' energy: -84.528
flat angles C4'-P-C4' energy: -82.334
flat angles P-C4'-P energy: -40.492
tors. eta vs tors. theta energy: -4.245
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -328.138202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.138202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.638202 (E_RNA)
where:
Base-Base interactions energy: -110.386
where: short stacking energy: -88.215
Base-Backbone interact. energy: -3.493
local terms energy: -251.758907
where:
bonds (distance) C4'-P energy: -83.836
bonds (distance) P-C4' energy: -73.572
flat angles C4'-P-C4' energy: -76.232
flat angles P-C4'-P energy: -36.589
tors. eta vs tors. theta energy: 18.470
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -1408.367576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1408.367576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1445.867576 (E_RNA)
where:
Base-Base interactions energy: -998.189
where: short stacking energy: -438.034
Base-Backbone interact. energy: -1.263
local terms energy: -446.415317
where:
bonds (distance) C4'-P energy: -89.243
bonds (distance) P-C4' energy: -97.524
flat angles C4'-P-C4' energy: -82.462
flat angles P-C4'-P energy: -62.403
tors. eta vs tors. theta energy: -114.782
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 27
Temperature: 0.950000
Total energy: -1346.525966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1346.525966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1384.025966 (E_RNA)
where:
Base-Base interactions energy: -906.165
where: short stacking energy: -409.389
Base-Backbone interact. energy: -4.447
local terms energy: -473.414569
where:
bonds (distance) C4'-P energy: -93.676
bonds (distance) P-C4' energy: -98.905
flat angles C4'-P-C4' energy: -104.229
flat angles P-C4'-P energy: -62.366
tors. eta vs tors. theta energy: -114.238
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 27
Temperature: 1.000000
Total energy: -1264.387845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.387845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.887845 (E_RNA)
where:
Base-Base interactions energy: -878.460
where: short stacking energy: -389.752
Base-Backbone interact. energy: -2.984
local terms energy: -420.443531
where:
bonds (distance) C4'-P energy: -82.854
bonds (distance) P-C4' energy: -80.119
flat angles C4'-P-C4' energy: -90.493
flat angles P-C4'-P energy: -58.111
tors. eta vs tors. theta energy: -108.866
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 27
Temperature: 1.050000
Total energy: -1105.920691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.920691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.420691 (E_RNA)
where:
Base-Base interactions energy: -731.877
where: short stacking energy: -337.893
Base-Backbone interact. energy: 0.643
local terms energy: -412.186412
where:
bonds (distance) C4'-P energy: -82.903
bonds (distance) P-C4' energy: -78.379
flat angles C4'-P-C4' energy: -100.739
flat angles P-C4'-P energy: -63.656
tors. eta vs tors. theta energy: -86.510
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -1074.567758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.567758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.067758 (E_RNA)
where:
Base-Base interactions energy: -690.121
where: short stacking energy: -308.247
Base-Backbone interact. energy: -4.712
local terms energy: -417.235032
where:
bonds (distance) C4'-P energy: -88.852
bonds (distance) P-C4' energy: -95.592
flat angles C4'-P-C4' energy: -86.023
flat angles P-C4'-P energy: -55.537
tors. eta vs tors. theta energy: -91.232
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 27
Temperature: 1.150000
Total energy: -809.909400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.909400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.409400 (E_RNA)
where:
Base-Base interactions energy: -526.240
where: short stacking energy: -253.596
Base-Backbone interact. energy: 1.046
local terms energy: -322.215309
where:
bonds (distance) C4'-P energy: -75.889
bonds (distance) P-C4' energy: -89.507
flat angles C4'-P-C4' energy: -77.421
flat angles P-C4'-P energy: -41.308
tors. eta vs tors. theta energy: -38.090
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 27
Temperature: 1.200000
Total energy: -630.834988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.834988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.334988 (E_RNA)
where:
Base-Base interactions energy: -323.641
where: short stacking energy: -199.945
Base-Backbone interact. energy: 3.342
local terms energy: -348.035736
where:
bonds (distance) C4'-P energy: -86.583
bonds (distance) P-C4' energy: -90.545
flat angles C4'-P-C4' energy: -70.926
flat angles P-C4'-P energy: -55.986
tors. eta vs tors. theta energy: -43.995
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 27
Temperature: 1.250000
Total energy: -590.982826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.982826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.482826 (E_RNA)
where:
Base-Base interactions energy: -303.664
where: short stacking energy: -165.494
Base-Backbone interact. energy: -0.979
local terms energy: -323.839451
where:
bonds (distance) C4'-P energy: -81.843
bonds (distance) P-C4' energy: -82.735
flat angles C4'-P-C4' energy: -78.529
flat angles P-C4'-P energy: -59.521
tors. eta vs tors. theta energy: -21.211
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 27
Temperature: 1.300000
Total energy: -558.718003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.718003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.218003 (E_RNA)
where:
Base-Base interactions energy: -326.023
where: short stacking energy: -176.723
Base-Backbone interact. energy: -1.273
local terms energy: -268.922079
where:
bonds (distance) C4'-P energy: -68.340
bonds (distance) P-C4' energy: -81.077
flat angles C4'-P-C4' energy: -62.734
flat angles P-C4'-P energy: -42.905
tors. eta vs tors. theta energy: -13.867
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -332.253205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.253205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.753205 (E_RNA)
where:
Base-Base interactions energy: -99.502
where: short stacking energy: -84.851
Base-Backbone interact. energy: 3.123
local terms energy: -273.375039
where:
bonds (distance) C4'-P energy: -82.581
bonds (distance) P-C4' energy: -80.183
flat angles C4'-P-C4' energy: -69.004
flat angles P-C4'-P energy: -42.771
tors. eta vs tors. theta energy: 1.164
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -1397.880590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1397.880590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1435.380590 (E_RNA)
where:
Base-Base interactions energy: -964.545
where: short stacking energy: -438.572
Base-Backbone interact. energy: -6.181
local terms energy: -464.654419
where:
bonds (distance) C4'-P energy: -85.878
bonds (distance) P-C4' energy: -87.153
flat angles C4'-P-C4' energy: -104.828
flat angles P-C4'-P energy: -71.325
tors. eta vs tors. theta energy: -115.470
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 28
Temperature: 0.950000
Total energy: -1379.355659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1379.355659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1416.855659 (E_RNA)
where:
Base-Base interactions energy: -940.340
where: short stacking energy: -428.730
Base-Backbone interact. energy: -2.289
local terms energy: -474.226435
where:
bonds (distance) C4'-P energy: -91.957
bonds (distance) P-C4' energy: -89.642
flat angles C4'-P-C4' energy: -102.686
flat angles P-C4'-P energy: -68.689
tors. eta vs tors. theta energy: -121.252
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 28
Temperature: 1.000000
Total energy: -1273.452271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.452271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.952271 (E_RNA)
where:
Base-Base interactions energy: -879.498
where: short stacking energy: -387.399
Base-Backbone interact. energy: -1.956
local terms energy: -429.499162
where:
bonds (distance) C4'-P energy: -92.221
bonds (distance) P-C4' energy: -94.683
flat angles C4'-P-C4' energy: -83.364
flat angles P-C4'-P energy: -60.849
tors. eta vs tors. theta energy: -98.382
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 28
Temperature: 1.050000
Total energy: -1048.186810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.186810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.686810 (E_RNA)
where:
Base-Base interactions energy: -683.824
where: short stacking energy: -350.836
Base-Backbone interact. energy: -3.762
local terms energy: -398.100955
where:
bonds (distance) C4'-P energy: -80.319
bonds (distance) P-C4' energy: -97.164
flat angles C4'-P-C4' energy: -94.042
flat angles P-C4'-P energy: -48.993
tors. eta vs tors. theta energy: -77.583
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -1027.197773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.197773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.697773 (E_RNA)
where:
Base-Base interactions energy: -676.415
where: short stacking energy: -294.841
Base-Backbone interact. energy: -0.234
local terms energy: -388.048617
where:
bonds (distance) C4'-P energy: -85.436
bonds (distance) P-C4' energy: -91.916
flat angles C4'-P-C4' energy: -77.172
flat angles P-C4'-P energy: -56.584
tors. eta vs tors. theta energy: -76.941
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 28
Temperature: 1.150000
Total energy: -848.607652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.607652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.107652 (E_RNA)
where:
Base-Base interactions energy: -523.070
where: short stacking energy: -288.520
Base-Backbone interact. energy: 1.710
local terms energy: -364.748492
where:
bonds (distance) C4'-P energy: -83.858
bonds (distance) P-C4' energy: -77.230
flat angles C4'-P-C4' energy: -82.251
flat angles P-C4'-P energy: -59.590
tors. eta vs tors. theta energy: -61.819
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 28
Temperature: 1.200000
Total energy: -653.448117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.448117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.948117 (E_RNA)
where:
Base-Base interactions energy: -377.228
where: short stacking energy: -210.785
Base-Backbone interact. energy: -1.486
local terms energy: -312.234074
where:
bonds (distance) C4'-P energy: -74.446
bonds (distance) P-C4' energy: -88.854
flat angles C4'-P-C4' energy: -73.203
flat angles P-C4'-P energy: -48.414
tors. eta vs tors. theta energy: -27.316
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 28
Temperature: 1.250000
Total energy: -571.269314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.269314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.769314 (E_RNA)
where:
Base-Base interactions energy: -315.026
where: short stacking energy: -188.085
Base-Backbone interact. energy: -1.820
local terms energy: -291.923130
where:
bonds (distance) C4'-P energy: -61.899
bonds (distance) P-C4' energy: -87.179
flat angles C4'-P-C4' energy: -74.123
flat angles P-C4'-P energy: -50.433
tors. eta vs tors. theta energy: -18.289
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -560.381252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.381252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.881252 (E_RNA)
where:
Base-Base interactions energy: -321.592
where: short stacking energy: -177.748
Base-Backbone interact. energy: -2.060
local terms energy: -274.229053
where:
bonds (distance) C4'-P energy: -72.441
bonds (distance) P-C4' energy: -71.763
flat angles C4'-P-C4' energy: -76.388
flat angles P-C4'-P energy: -25.440
tors. eta vs tors. theta energy: -28.197
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -335.766441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.766441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.266441 (E_RNA)
where:
Base-Base interactions energy: -146.664
where: short stacking energy: -99.266
Base-Backbone interact. energy: -0.239
local terms energy: -226.363231
where:
bonds (distance) C4'-P energy: -82.454
bonds (distance) P-C4' energy: -71.708
flat angles C4'-P-C4' energy: -79.069
flat angles P-C4'-P energy: -11.749
tors. eta vs tors. theta energy: 18.617
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -1434.229961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1434.229961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1471.729961 (E_RNA)
where:
Base-Base interactions energy: -994.141
where: short stacking energy: -423.309
Base-Backbone interact. energy: -2.601
local terms energy: -474.987863
where:
bonds (distance) C4'-P energy: -89.524
bonds (distance) P-C4' energy: -97.427
flat angles C4'-P-C4' energy: -98.000
flat angles P-C4'-P energy: -69.803
tors. eta vs tors. theta energy: -120.235
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 29
Temperature: 0.950000
Total energy: -1389.278040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1389.278040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1426.778040 (E_RNA)
where:
Base-Base interactions energy: -954.076
where: short stacking energy: -440.144
Base-Backbone interact. energy: 1.577
local terms energy: -474.279624
where:
bonds (distance) C4'-P energy: -89.379
bonds (distance) P-C4' energy: -96.305
flat angles C4'-P-C4' energy: -102.109
flat angles P-C4'-P energy: -70.093
tors. eta vs tors. theta energy: -116.393
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 29
Temperature: 1.000000
Total energy: -1275.079070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.079070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.579070 (E_RNA)
where:
Base-Base interactions energy: -867.689
where: short stacking energy: -391.222
Base-Backbone interact. energy: -3.059
local terms energy: -441.831946
where:
bonds (distance) C4'-P energy: -88.893
bonds (distance) P-C4' energy: -86.232
flat angles C4'-P-C4' energy: -99.351
flat angles P-C4'-P energy: -65.578
tors. eta vs tors. theta energy: -101.777
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 29
Temperature: 1.050000
Total energy: -1118.542867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.542867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.042867 (E_RNA)
where:
Base-Base interactions energy: -739.457
where: short stacking energy: -369.453
Base-Backbone interact. energy: 0.476
local terms energy: -417.061483
where:
bonds (distance) C4'-P energy: -72.354
bonds (distance) P-C4' energy: -86.308
flat angles C4'-P-C4' energy: -113.604
flat angles P-C4'-P energy: -58.082
tors. eta vs tors. theta energy: -86.713
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 29
Temperature: 1.100000
Total energy: -995.865307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.865307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.365307 (E_RNA)
where:
Base-Base interactions energy: -667.689
where: short stacking energy: -313.668
Base-Backbone interact. energy: -1.158
local terms energy: -364.518694
where:
bonds (distance) C4'-P energy: -84.527
bonds (distance) P-C4' energy: -94.741
flat angles C4'-P-C4' energy: -80.633
flat angles P-C4'-P energy: -47.753
tors. eta vs tors. theta energy: -56.865
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 29
Temperature: 1.150000
Total energy: -864.079884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.079884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.579884 (E_RNA)
where:
Base-Base interactions energy: -532.380
where: short stacking energy: -289.902
Base-Backbone interact. energy: 2.337
local terms energy: -371.537714
where:
bonds (distance) C4'-P energy: -88.622
bonds (distance) P-C4' energy: -82.726
flat angles C4'-P-C4' energy: -88.791
flat angles P-C4'-P energy: -58.019
tors. eta vs tors. theta energy: -53.379
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -647.472863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.472863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.972863 (E_RNA)
where:
Base-Base interactions energy: -359.630
where: short stacking energy: -188.177
Base-Backbone interact. energy: -1.544
local terms energy: -323.799509
where:
bonds (distance) C4'-P energy: -77.344
bonds (distance) P-C4' energy: -86.493
flat angles C4'-P-C4' energy: -83.938
flat angles P-C4'-P energy: -47.543
tors. eta vs tors. theta energy: -28.482
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 29
Temperature: 1.250000
Total energy: -646.294630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.294630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.794630 (E_RNA)
where:
Base-Base interactions energy: -387.866
where: short stacking energy: -194.636
Base-Backbone interact. energy: -0.709
local terms energy: -295.219048
where:
bonds (distance) C4'-P energy: -62.837
bonds (distance) P-C4' energy: -69.454
flat angles C4'-P-C4' energy: -82.982
flat angles P-C4'-P energy: -46.894
tors. eta vs tors. theta energy: -33.052
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -506.496099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.496099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.996099 (E_RNA)
where:
Base-Base interactions energy: -278.191
where: short stacking energy: -168.830
Base-Backbone interact. energy: 6.853
local terms energy: -272.658978
where:
bonds (distance) C4'-P energy: -62.949
bonds (distance) P-C4' energy: -78.716
flat angles C4'-P-C4' energy: -72.623
flat angles P-C4'-P energy: -47.003
tors. eta vs tors. theta energy: -11.368
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -319.380040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.380040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.880040 (E_RNA)
where:
Base-Base interactions energy: -121.040
where: short stacking energy: -115.574
Base-Backbone interact. energy: -2.879
local terms energy: -232.961041
where:
bonds (distance) C4'-P energy: -80.214
bonds (distance) P-C4' energy: -87.792
flat angles C4'-P-C4' energy: -58.227
flat angles P-C4'-P energy: -25.830
tors. eta vs tors. theta energy: 19.102
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -1436.499816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1436.499816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1473.999816 (E_RNA)
where:
Base-Base interactions energy: -982.800
where: short stacking energy: -446.531
Base-Backbone interact. energy: -1.930
local terms energy: -489.270045
where:
bonds (distance) C4'-P energy: -91.674
bonds (distance) P-C4' energy: -89.559
flat angles C4'-P-C4' energy: -103.221
flat angles P-C4'-P energy: -79.400
tors. eta vs tors. theta energy: -125.416
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -1356.092527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1356.092527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1393.592527 (E_RNA)
where:
Base-Base interactions energy: -938.373
where: short stacking energy: -410.450
Base-Backbone interact. energy: 0.302
local terms energy: -455.521580
where:
bonds (distance) C4'-P energy: -78.510
bonds (distance) P-C4' energy: -96.272
flat angles C4'-P-C4' energy: -109.400
flat angles P-C4'-P energy: -56.910
tors. eta vs tors. theta energy: -114.429
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 30
Temperature: 1.000000
Total energy: -1240.335667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.335667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.835667 (E_RNA)
where:
Base-Base interactions energy: -846.763
where: short stacking energy: -398.206
Base-Backbone interact. energy: -2.911
local terms energy: -428.161550
where:
bonds (distance) C4'-P energy: -85.213
bonds (distance) P-C4' energy: -93.929
flat angles C4'-P-C4' energy: -91.987
flat angles P-C4'-P energy: -63.194
tors. eta vs tors. theta energy: -93.838
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -1130.682931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.682931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.182931 (E_RNA)
where:
Base-Base interactions energy: -714.852
where: short stacking energy: -334.121
Base-Backbone interact. energy: -1.690
local terms energy: -451.641249
where:
bonds (distance) C4'-P energy: -88.783
bonds (distance) P-C4' energy: -103.480
flat angles C4'-P-C4' energy: -99.235
flat angles P-C4'-P energy: -59.933
tors. eta vs tors. theta energy: -100.210
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 30
Temperature: 1.100000
Total energy: -1018.563631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.563631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.063631 (E_RNA)
where:
Base-Base interactions energy: -656.301
where: short stacking energy: -327.292
Base-Backbone interact. energy: -0.311
local terms energy: -399.451949
where:
bonds (distance) C4'-P energy: -86.498
bonds (distance) P-C4' energy: -86.762
flat angles C4'-P-C4' energy: -94.197
flat angles P-C4'-P energy: -64.586
tors. eta vs tors. theta energy: -67.410
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 30
Temperature: 1.150000
Total energy: -843.577033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.577033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.077033 (E_RNA)
where:
Base-Base interactions energy: -541.741
where: short stacking energy: -255.325
Base-Backbone interact. energy: -2.166
local terms energy: -337.169336
where:
bonds (distance) C4'-P energy: -76.340
bonds (distance) P-C4' energy: -82.783
flat angles C4'-P-C4' energy: -72.649
flat angles P-C4'-P energy: -63.810
tors. eta vs tors. theta energy: -41.586
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 30
Temperature: 1.200000
Total energy: -729.904959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.904959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.404959 (E_RNA)
where:
Base-Base interactions energy: -435.993
where: short stacking energy: -212.961
Base-Backbone interact. energy: -1.945
local terms energy: -329.467566
where:
bonds (distance) C4'-P energy: -80.976
bonds (distance) P-C4' energy: -82.822
flat angles C4'-P-C4' energy: -86.048
flat angles P-C4'-P energy: -51.167
tors. eta vs tors. theta energy: -28.454
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 30
Temperature: 1.250000
Total energy: -579.159306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.159306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.659306 (E_RNA)
where:
Base-Base interactions energy: -327.991
where: short stacking energy: -168.282
Base-Backbone interact. energy: 1.831
local terms energy: -290.498660
where:
bonds (distance) C4'-P energy: -81.936
bonds (distance) P-C4' energy: -74.229
flat angles C4'-P-C4' energy: -73.699
flat angles P-C4'-P energy: -50.220
tors. eta vs tors. theta energy: -10.415
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 30
Temperature: 1.300000
Total energy: -537.540744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.540744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.040744 (E_RNA)
where:
Base-Base interactions energy: -293.491
where: short stacking energy: -170.498
Base-Backbone interact. energy: 2.065
local terms energy: -283.614706
where:
bonds (distance) C4'-P energy: -86.855
bonds (distance) P-C4' energy: -66.999
flat angles C4'-P-C4' energy: -69.776
flat angles P-C4'-P energy: -40.506
tors. eta vs tors. theta energy: -19.479
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -355.348190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.348190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.848190 (E_RNA)
where:
Base-Base interactions energy: -138.054
where: short stacking energy: -112.287
Base-Backbone interact. energy: -1.159
local terms energy: -253.635852
where:
bonds (distance) C4'-P energy: -77.940
bonds (distance) P-C4' energy: -93.038
flat angles C4'-P-C4' energy: -63.405
flat angles P-C4'-P energy: -36.014
tors. eta vs tors. theta energy: 16.761
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -1438.690539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1438.690539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1476.190539 (E_RNA)
where:
Base-Base interactions energy: -965.900
where: short stacking energy: -473.346
Base-Backbone interact. energy: -2.435
local terms energy: -507.855936
where:
bonds (distance) C4'-P energy: -95.811
bonds (distance) P-C4' energy: -102.205
flat angles C4'-P-C4' energy: -105.320
flat angles P-C4'-P energy: -70.078
tors. eta vs tors. theta energy: -134.442
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 31
Temperature: 0.950000
Total energy: -1358.994571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1358.994571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1396.494571 (E_RNA)
where:
Base-Base interactions energy: -938.676
where: short stacking energy: -410.789
Base-Backbone interact. energy: -5.941
local terms energy: -451.877481
where:
bonds (distance) C4'-P energy: -92.539
bonds (distance) P-C4' energy: -94.714
flat angles C4'-P-C4' energy: -100.569
flat angles P-C4'-P energy: -58.994
tors. eta vs tors. theta energy: -105.062
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 31
Temperature: 1.000000
Total energy: -1216.685050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.685050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.185050 (E_RNA)
where:
Base-Base interactions energy: -795.261
where: short stacking energy: -381.540
Base-Backbone interact. energy: 0.012
local terms energy: -458.935513
where:
bonds (distance) C4'-P energy: -89.342
bonds (distance) P-C4' energy: -96.176
flat angles C4'-P-C4' energy: -101.612
flat angles P-C4'-P energy: -69.379
tors. eta vs tors. theta energy: -102.426
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 31
Temperature: 1.050000
Total energy: -1120.450099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.450099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.950099 (E_RNA)
where:
Base-Base interactions energy: -758.330
where: short stacking energy: -355.235
Base-Backbone interact. energy: 1.082
local terms energy: -400.701431
where:
bonds (distance) C4'-P energy: -89.023
bonds (distance) P-C4' energy: -88.413
flat angles C4'-P-C4' energy: -85.464
flat angles P-C4'-P energy: -56.182
tors. eta vs tors. theta energy: -81.619
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 31
Temperature: 1.100000
Total energy: -1037.021640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.021640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.521640 (E_RNA)
where:
Base-Base interactions energy: -684.508
where: short stacking energy: -331.582
Base-Backbone interact. energy: -3.108
local terms energy: -386.905607
where:
bonds (distance) C4'-P energy: -73.742
bonds (distance) P-C4' energy: -85.862
flat angles C4'-P-C4' energy: -84.258
flat angles P-C4'-P energy: -62.320
tors. eta vs tors. theta energy: -80.724
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 31
Temperature: 1.150000
Total energy: -897.197003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.197003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.697003 (E_RNA)
where:
Base-Base interactions energy: -584.232
where: short stacking energy: -302.510
Base-Backbone interact. energy: -0.094
local terms energy: -350.370932
where:
bonds (distance) C4'-P energy: -78.049
bonds (distance) P-C4' energy: -72.237
flat angles C4'-P-C4' energy: -87.645
flat angles P-C4'-P energy: -54.129
tors. eta vs tors. theta energy: -58.311
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 31
Temperature: 1.200000
Total energy: -713.102306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.102306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.602306 (E_RNA)
where:
Base-Base interactions energy: -410.587
where: short stacking energy: -222.255
Base-Backbone interact. energy: -3.310
local terms energy: -336.704574
where:
bonds (distance) C4'-P energy: -89.700
bonds (distance) P-C4' energy: -84.611
flat angles C4'-P-C4' energy: -84.707
flat angles P-C4'-P energy: -41.794
tors. eta vs tors. theta energy: -35.893
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 31
Temperature: 1.250000
Total energy: -589.952360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.952360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.452360 (E_RNA)
where:
Base-Base interactions energy: -343.390
where: short stacking energy: -193.202
Base-Backbone interact. energy: -3.371
local terms energy: -280.691275
where:
bonds (distance) C4'-P energy: -81.338
bonds (distance) P-C4' energy: -82.230
flat angles C4'-P-C4' energy: -60.167
flat angles P-C4'-P energy: -31.610
tors. eta vs tors. theta energy: -25.347
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 31
Temperature: 1.300000
Total energy: -547.012669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.012669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.512669 (E_RNA)
where:
Base-Base interactions energy: -293.356
where: short stacking energy: -166.624
Base-Backbone interact. energy: 1.177
local terms energy: -292.333747
where:
bonds (distance) C4'-P energy: -78.675
bonds (distance) P-C4' energy: -78.540
flat angles C4'-P-C4' energy: -70.399
flat angles P-C4'-P energy: -46.147
tors. eta vs tors. theta energy: -18.573
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -357.668057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.668057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.168057 (E_RNA)
where:
Base-Base interactions energy: -146.935
where: short stacking energy: -117.115
Base-Backbone interact. energy: 3.179
local terms energy: -251.412029
where:
bonds (distance) C4'-P energy: -67.806
bonds (distance) P-C4' energy: -79.477
flat angles C4'-P-C4' energy: -66.599
flat angles P-C4'-P energy: -35.620
tors. eta vs tors. theta energy: -1.911
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -1393.837750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1393.837750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1431.337750 (E_RNA)
where:
Base-Base interactions energy: -958.413
where: short stacking energy: -415.044
Base-Backbone interact. energy: -7.074
local terms energy: -465.851056
where:
bonds (distance) C4'-P energy: -88.504
bonds (distance) P-C4' energy: -95.628
flat angles C4'-P-C4' energy: -97.097
flat angles P-C4'-P energy: -76.519
tors. eta vs tors. theta energy: -108.103
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -1390.818899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1390.818899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1428.318899 (E_RNA)
where:
Base-Base interactions energy: -947.225
where: short stacking energy: -425.874
Base-Backbone interact. energy: -5.073
local terms energy: -476.020457
where:
bonds (distance) C4'-P energy: -97.527
bonds (distance) P-C4' energy: -95.564
flat angles C4'-P-C4' energy: -95.522
flat angles P-C4'-P energy: -70.817
tors. eta vs tors. theta energy: -116.590
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 32
Temperature: 1.000000
Total energy: -1206.485311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.485311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.985311 (E_RNA)
where:
Base-Base interactions energy: -801.777
where: short stacking energy: -385.998
Base-Backbone interact. energy: -2.293
local terms energy: -439.915381
where:
bonds (distance) C4'-P energy: -89.898
bonds (distance) P-C4' energy: -89.797
flat angles C4'-P-C4' energy: -98.604
flat angles P-C4'-P energy: -56.837
tors. eta vs tors. theta energy: -104.780
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 32
Temperature: 1.050000
Total energy: -1121.665787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.665787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.165787 (E_RNA)
where:
Base-Base interactions energy: -779.388
where: short stacking energy: -334.369
Base-Backbone interact. energy: -4.887
local terms energy: -374.890705
where:
bonds (distance) C4'-P energy: -81.301
bonds (distance) P-C4' energy: -88.389
flat angles C4'-P-C4' energy: -78.673
flat angles P-C4'-P energy: -48.983
tors. eta vs tors. theta energy: -77.545
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 32
Temperature: 1.100000
Total energy: -1048.638048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.638048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.138048 (E_RNA)
where:
Base-Base interactions energy: -690.786
where: short stacking energy: -337.793
Base-Backbone interact. energy: -3.639
local terms energy: -391.712291
where:
bonds (distance) C4'-P energy: -80.233
bonds (distance) P-C4' energy: -98.086
flat angles C4'-P-C4' energy: -77.965
flat angles P-C4'-P energy: -45.622
tors. eta vs tors. theta energy: -89.807
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -841.174912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.174912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.674912 (E_RNA)
where:
Base-Base interactions energy: -564.622
where: short stacking energy: -276.325
Base-Backbone interact. energy: -2.300
local terms energy: -311.753171
where:
bonds (distance) C4'-P energy: -64.182
bonds (distance) P-C4' energy: -71.288
flat angles C4'-P-C4' energy: -85.647
flat angles P-C4'-P energy: -38.053
tors. eta vs tors. theta energy: -52.583
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 32
Temperature: 1.200000
Total energy: -711.244616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.244616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.744616 (E_RNA)
where:
Base-Base interactions energy: -428.996
where: short stacking energy: -224.948
Base-Backbone interact. energy: -3.789
local terms energy: -315.959162
where:
bonds (distance) C4'-P energy: -74.742
bonds (distance) P-C4' energy: -89.940
flat angles C4'-P-C4' energy: -86.465
flat angles P-C4'-P energy: -41.693
tors. eta vs tors. theta energy: -23.118
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 32
Temperature: 1.250000
Total energy: -587.185374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.185374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.685374 (E_RNA)
where:
Base-Base interactions energy: -338.612
where: short stacking energy: -181.006
Base-Backbone interact. energy: -0.621
local terms energy: -285.452279
where:
bonds (distance) C4'-P energy: -86.120
bonds (distance) P-C4' energy: -81.973
flat angles C4'-P-C4' energy: -75.063
flat angles P-C4'-P energy: -33.090
tors. eta vs tors. theta energy: -9.206
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 32
Temperature: 1.300000
Total energy: -482.954184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.954184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.454184 (E_RNA)
where:
Base-Base interactions energy: -243.685
where: short stacking energy: -149.210
Base-Backbone interact. energy: 0.466
local terms energy: -277.234484
where:
bonds (distance) C4'-P energy: -66.843
bonds (distance) P-C4' energy: -90.335
flat angles C4'-P-C4' energy: -65.109
flat angles P-C4'-P energy: -48.155
tors. eta vs tors. theta energy: -6.794
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -432.069134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.069134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.569134 (E_RNA)
where:
Base-Base interactions energy: -204.969
where: short stacking energy: -154.698
Base-Backbone interact. energy: -1.530
local terms energy: -263.070907
where:
bonds (distance) C4'-P energy: -75.042
bonds (distance) P-C4' energy: -81.657
flat angles C4'-P-C4' energy: -59.902
flat angles P-C4'-P energy: -34.809
tors. eta vs tors. theta energy: -11.662
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -1432.914846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1432.914846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1470.414846 (E_RNA)
where:
Base-Base interactions energy: -975.945
where: short stacking energy: -426.356
Base-Backbone interact. energy: -3.046
local terms energy: -491.424141
where:
bonds (distance) C4'-P energy: -101.311
bonds (distance) P-C4' energy: -104.529
flat angles C4'-P-C4' energy: -106.701
flat angles P-C4'-P energy: -62.390
tors. eta vs tors. theta energy: -116.494
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -1344.612374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1344.612374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1382.112374 (E_RNA)
where:
Base-Base interactions energy: -936.117
where: short stacking energy: -425.836
Base-Backbone interact. energy: -3.817
local terms energy: -442.178391
where:
bonds (distance) C4'-P energy: -86.196
bonds (distance) P-C4' energy: -84.831
flat angles C4'-P-C4' energy: -101.701
flat angles P-C4'-P energy: -57.607
tors. eta vs tors. theta energy: -111.844
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 33
Temperature: 1.000000
Total energy: -1253.481606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.481606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.981606 (E_RNA)
where:
Base-Base interactions energy: -829.315
where: short stacking energy: -385.644
Base-Backbone interact. energy: -1.676
local terms energy: -459.990229
where:
bonds (distance) C4'-P energy: -89.013
bonds (distance) P-C4' energy: -89.648
flat angles C4'-P-C4' energy: -102.829
flat angles P-C4'-P energy: -58.154
tors. eta vs tors. theta energy: -120.345
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 33
Temperature: 1.050000
Total energy: -1193.418697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.418697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.918697 (E_RNA)
where:
Base-Base interactions energy: -821.620
where: short stacking energy: -369.696
Base-Backbone interact. energy: -1.447
local terms energy: -407.851772
where:
bonds (distance) C4'-P energy: -68.623
bonds (distance) P-C4' energy: -82.748
flat angles C4'-P-C4' energy: -101.575
flat angles P-C4'-P energy: -59.455
tors. eta vs tors. theta energy: -95.451
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 33
Temperature: 1.100000
Total energy: -1047.772203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.772203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.272203 (E_RNA)
where:
Base-Base interactions energy: -672.074
where: short stacking energy: -317.577
Base-Backbone interact. energy: -0.849
local terms energy: -412.349278
where:
bonds (distance) C4'-P energy: -87.315
bonds (distance) P-C4' energy: -79.177
flat angles C4'-P-C4' energy: -97.295
flat angles P-C4'-P energy: -69.328
tors. eta vs tors. theta energy: -79.235
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -861.826597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.826597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.326597 (E_RNA)
where:
Base-Base interactions energy: -523.816
where: short stacking energy: -242.483
Base-Backbone interact. energy: -3.516
local terms energy: -371.995256
where:
bonds (distance) C4'-P energy: -86.417
bonds (distance) P-C4' energy: -92.663
flat angles C4'-P-C4' energy: -82.341
flat angles P-C4'-P energy: -62.875
tors. eta vs tors. theta energy: -47.698
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 33
Temperature: 1.200000
Total energy: -711.458232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.458232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.958232 (E_RNA)
where:
Base-Base interactions energy: -438.403
where: short stacking energy: -242.220
Base-Backbone interact. energy: -1.255
local terms energy: -309.299916
where:
bonds (distance) C4'-P energy: -75.934
bonds (distance) P-C4' energy: -84.248
flat angles C4'-P-C4' energy: -82.693
flat angles P-C4'-P energy: -29.439
tors. eta vs tors. theta energy: -36.986
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 33
Temperature: 1.250000
Total energy: -540.007707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.007707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.507707 (E_RNA)
where:
Base-Base interactions energy: -279.716
where: short stacking energy: -178.669
Base-Backbone interact. energy: -1.364
local terms energy: -296.427324
where:
bonds (distance) C4'-P energy: -76.665
bonds (distance) P-C4' energy: -83.567
flat angles C4'-P-C4' energy: -72.976
flat angles P-C4'-P energy: -40.595
tors. eta vs tors. theta energy: -22.624
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -487.610402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.610402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.110402 (E_RNA)
where:
Base-Base interactions energy: -244.512
where: short stacking energy: -159.634
Base-Backbone interact. energy: -3.224
local terms energy: -277.374599
where:
bonds (distance) C4'-P energy: -54.371
bonds (distance) P-C4' energy: -87.848
flat angles C4'-P-C4' energy: -80.535
flat angles P-C4'-P energy: -41.083
tors. eta vs tors. theta energy: -13.537
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -367.456417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.456417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.956417 (E_RNA)
where:
Base-Base interactions energy: -140.991
where: short stacking energy: -88.939
Base-Backbone interact. energy: -1.989
local terms energy: -261.975929
where:
bonds (distance) C4'-P energy: -69.064
bonds (distance) P-C4' energy: -84.155
flat angles C4'-P-C4' energy: -71.016
flat angles P-C4'-P energy: -41.997
tors. eta vs tors. theta energy: 4.257
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -1406.152501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1406.152501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1443.652501 (E_RNA)
where:
Base-Base interactions energy: -944.805
where: short stacking energy: -420.289
Base-Backbone interact. energy: -5.533
local terms energy: -493.314211
where:
bonds (distance) C4'-P energy: -97.667
bonds (distance) P-C4' energy: -97.341
flat angles C4'-P-C4' energy: -107.367
flat angles P-C4'-P energy: -71.039
tors. eta vs tors. theta energy: -119.901
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 34
Temperature: 0.950000
Total energy: -1380.130310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1380.130310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1417.630310 (E_RNA)
where:
Base-Base interactions energy: -926.300
where: short stacking energy: -421.641
Base-Backbone interact. energy: -0.784
local terms energy: -490.546476
where:
bonds (distance) C4'-P energy: -98.716
bonds (distance) P-C4' energy: -97.330
flat angles C4'-P-C4' energy: -99.899
flat angles P-C4'-P energy: -70.477
tors. eta vs tors. theta energy: -124.124
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 34
Temperature: 1.000000
Total energy: -1280.165827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.165827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.665827 (E_RNA)
where:
Base-Base interactions energy: -843.625
where: short stacking energy: -408.791
Base-Backbone interact. energy: -2.264
local terms energy: -471.776383
where:
bonds (distance) C4'-P energy: -84.210
bonds (distance) P-C4' energy: -103.920
flat angles C4'-P-C4' energy: -101.552
flat angles P-C4'-P energy: -63.863
tors. eta vs tors. theta energy: -118.231
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 34
Temperature: 1.050000
Total energy: -1202.258856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.258856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.758856 (E_RNA)
where:
Base-Base interactions energy: -813.560
where: short stacking energy: -387.283
Base-Backbone interact. energy: 0.180
local terms energy: -426.378833
where:
bonds (distance) C4'-P energy: -87.437
bonds (distance) P-C4' energy: -78.242
flat angles C4'-P-C4' energy: -99.560
flat angles P-C4'-P energy: -58.263
tors. eta vs tors. theta energy: -102.877
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 34
Temperature: 1.100000
Total energy: -1074.828799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.828799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.328799 (E_RNA)
where:
Base-Base interactions energy: -719.721
where: short stacking energy: -345.174
Base-Backbone interact. energy: -1.895
local terms energy: -390.712934
where:
bonds (distance) C4'-P energy: -78.629
bonds (distance) P-C4' energy: -80.861
flat angles C4'-P-C4' energy: -88.738
flat angles P-C4'-P energy: -55.177
tors. eta vs tors. theta energy: -87.308
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -878.129806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.129806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.629806 (E_RNA)
where:
Base-Base interactions energy: -543.679
where: short stacking energy: -264.002
Base-Backbone interact. energy: 1.408
local terms energy: -373.359071
where:
bonds (distance) C4'-P energy: -85.010
bonds (distance) P-C4' energy: -86.081
flat angles C4'-P-C4' energy: -88.006
flat angles P-C4'-P energy: -59.340
tors. eta vs tors. theta energy: -54.922
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 34
Temperature: 1.200000
Total energy: -753.722361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.722361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.222361 (E_RNA)
where:
Base-Base interactions energy: -453.855
where: short stacking energy: -243.188
Base-Backbone interact. energy: -0.331
local terms energy: -337.036503
where:
bonds (distance) C4'-P energy: -74.743
bonds (distance) P-C4' energy: -85.844
flat angles C4'-P-C4' energy: -76.283
flat angles P-C4'-P energy: -49.044
tors. eta vs tors. theta energy: -51.122
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 34
Temperature: 1.250000
Total energy: -542.945110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.945110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.445110 (E_RNA)
where:
Base-Base interactions energy: -301.757
where: short stacking energy: -180.091
Base-Backbone interact. energy: -1.615
local terms energy: -277.073203
where:
bonds (distance) C4'-P energy: -72.463
bonds (distance) P-C4' energy: -82.763
flat angles C4'-P-C4' energy: -83.504
flat angles P-C4'-P energy: -28.572
tors. eta vs tors. theta energy: -9.771
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -465.522542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.522542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.022542 (E_RNA)
where:
Base-Base interactions energy: -218.472
where: short stacking energy: -140.513
Base-Backbone interact. energy: -0.839
local terms energy: -283.711911
where:
bonds (distance) C4'-P energy: -86.839
bonds (distance) P-C4' energy: -81.210
flat angles C4'-P-C4' energy: -72.849
flat angles P-C4'-P energy: -41.356
tors. eta vs tors. theta energy: -1.458
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -353.459157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.459157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.959157 (E_RNA)
where:
Base-Base interactions energy: -133.834
where: short stacking energy: -111.724
Base-Backbone interact. energy: -1.736
local terms energy: -255.389522
where:
bonds (distance) C4'-P energy: -80.196
bonds (distance) P-C4' energy: -80.551
flat angles C4'-P-C4' energy: -56.069
flat angles P-C4'-P energy: -43.967
tors. eta vs tors. theta energy: 5.394
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -1390.623543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1390.623543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1428.123543 (E_RNA)
where:
Base-Base interactions energy: -951.159
where: short stacking energy: -400.122
Base-Backbone interact. energy: -3.040
local terms energy: -473.925196
where:
bonds (distance) C4'-P energy: -103.471
bonds (distance) P-C4' energy: -98.457
flat angles C4'-P-C4' energy: -100.326
flat angles P-C4'-P energy: -69.293
tors. eta vs tors. theta energy: -102.378
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 35
Temperature: 0.950000
Total energy: -1354.339730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1354.339730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1391.839730 (E_RNA)
where:
Base-Base interactions energy: -937.222
where: short stacking energy: -409.291
Base-Backbone interact. energy: -2.037
local terms energy: -452.581184
where:
bonds (distance) C4'-P energy: -88.412
bonds (distance) P-C4' energy: -95.235
flat angles C4'-P-C4' energy: -99.441
flat angles P-C4'-P energy: -64.592
tors. eta vs tors. theta energy: -104.901
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 35
Temperature: 1.000000
Total energy: -1243.685051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.685051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.185051 (E_RNA)
where:
Base-Base interactions energy: -806.291
where: short stacking energy: -373.128
Base-Backbone interact. energy: -0.726
local terms energy: -474.167417
where:
bonds (distance) C4'-P energy: -97.570
bonds (distance) P-C4' energy: -91.560
flat angles C4'-P-C4' energy: -106.785
flat angles P-C4'-P energy: -66.495
tors. eta vs tors. theta energy: -111.757
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 35
Temperature: 1.050000
Total energy: -1170.641624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.641624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.141624 (E_RNA)
where:
Base-Base interactions energy: -812.325
where: short stacking energy: -360.753
Base-Backbone interact. energy: -2.099
local terms energy: -393.718193
where:
bonds (distance) C4'-P energy: -70.833
bonds (distance) P-C4' energy: -90.771
flat angles C4'-P-C4' energy: -76.377
flat angles P-C4'-P energy: -61.124
tors. eta vs tors. theta energy: -94.612
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 35
Temperature: 1.100000
Total energy: -1038.066887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.066887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.566887 (E_RNA)
where:
Base-Base interactions energy: -678.238
where: short stacking energy: -351.206
Base-Backbone interact. energy: -0.390
local terms energy: -396.938459
where:
bonds (distance) C4'-P energy: -83.925
bonds (distance) P-C4' energy: -86.280
flat angles C4'-P-C4' energy: -90.452
flat angles P-C4'-P energy: -45.786
tors. eta vs tors. theta energy: -90.495
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 35
Temperature: 1.150000
Total energy: -901.827292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.827292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.327292 (E_RNA)
where:
Base-Base interactions energy: -596.823
where: short stacking energy: -276.579
Base-Backbone interact. energy: -1.653
local terms energy: -340.850707
where:
bonds (distance) C4'-P energy: -73.730
bonds (distance) P-C4' energy: -92.912
flat angles C4'-P-C4' energy: -81.631
flat angles P-C4'-P energy: -37.985
tors. eta vs tors. theta energy: -54.593
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -735.315404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.315404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.815404 (E_RNA)
where:
Base-Base interactions energy: -449.780
where: short stacking energy: -225.152
Base-Backbone interact. energy: -0.481
local terms energy: -322.553754
where:
bonds (distance) C4'-P energy: -82.121
bonds (distance) P-C4' energy: -79.786
flat angles C4'-P-C4' energy: -87.078
flat angles P-C4'-P energy: -42.274
tors. eta vs tors. theta energy: -31.295
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 35
Temperature: 1.250000
Total energy: -536.699884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.699884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.199884 (E_RNA)
where:
Base-Base interactions energy: -289.175
where: short stacking energy: -181.097
Base-Backbone interact. energy: 1.168
local terms energy: -286.192223
where:
bonds (distance) C4'-P energy: -76.821
bonds (distance) P-C4' energy: -73.440
flat angles C4'-P-C4' energy: -78.564
flat angles P-C4'-P energy: -44.934
tors. eta vs tors. theta energy: -12.433
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 35
Temperature: 1.300000
Total energy: -479.232615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.232615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.732615 (E_RNA)
where:
Base-Base interactions energy: -252.845
where: short stacking energy: -156.689
Base-Backbone interact. energy: 2.121
local terms energy: -266.009319
where:
bonds (distance) C4'-P energy: -59.284
bonds (distance) P-C4' energy: -86.241
flat angles C4'-P-C4' energy: -57.623
flat angles P-C4'-P energy: -51.721
tors. eta vs tors. theta energy: -11.140
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -358.670633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.670633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.170633 (E_RNA)
where:
Base-Base interactions energy: -139.765
where: short stacking energy: -107.528
Base-Backbone interact. energy: -2.496
local terms energy: -253.908882
where:
bonds (distance) C4'-P energy: -74.710
bonds (distance) P-C4' energy: -78.994
flat angles C4'-P-C4' energy: -61.586
flat angles P-C4'-P energy: -41.616
tors. eta vs tors. theta energy: 2.998
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -1416.710235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1416.710235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1454.210235 (E_RNA)
where:
Base-Base interactions energy: -983.793
where: short stacking energy: -433.187
Base-Backbone interact. energy: -2.489
local terms energy: -467.927841
where:
bonds (distance) C4'-P energy: -87.295
bonds (distance) P-C4' energy: -98.962
flat angles C4'-P-C4' energy: -102.116
flat angles P-C4'-P energy: -66.636
tors. eta vs tors. theta energy: -112.919
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -1353.383017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1353.383017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1390.883017 (E_RNA)
where:
Base-Base interactions energy: -906.608
where: short stacking energy: -450.403
Base-Backbone interact. energy: 1.637
local terms energy: -485.912176
where:
bonds (distance) C4'-P energy: -88.836
bonds (distance) P-C4' energy: -96.340
flat angles C4'-P-C4' energy: -105.635
flat angles P-C4'-P energy: -68.981
tors. eta vs tors. theta energy: -126.120
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 36
Temperature: 1.000000
Total energy: -1244.842116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.842116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.342116 (E_RNA)
where:
Base-Base interactions energy: -853.714
where: short stacking energy: -372.360
Base-Backbone interact. energy: -2.377
local terms energy: -426.251237
where:
bonds (distance) C4'-P energy: -87.752
bonds (distance) P-C4' energy: -83.822
flat angles C4'-P-C4' energy: -89.766
flat angles P-C4'-P energy: -64.032
tors. eta vs tors. theta energy: -100.879
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 36
Temperature: 1.050000
Total energy: -1203.247635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.247635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.747635 (E_RNA)
where:
Base-Base interactions energy: -805.414
where: short stacking energy: -356.152
Base-Backbone interact. energy: -3.019
local terms energy: -432.314614
where:
bonds (distance) C4'-P energy: -98.766
bonds (distance) P-C4' energy: -93.376
flat angles C4'-P-C4' energy: -86.156
flat angles P-C4'-P energy: -55.682
tors. eta vs tors. theta energy: -98.334
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 36
Temperature: 1.100000
Total energy: -994.229664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.229664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.729664 (E_RNA)
where:
Base-Base interactions energy: -625.776
where: short stacking energy: -304.247
Base-Backbone interact. energy: -1.509
local terms energy: -404.443837
where:
bonds (distance) C4'-P energy: -85.177
bonds (distance) P-C4' energy: -83.439
flat angles C4'-P-C4' energy: -89.549
flat angles P-C4'-P energy: -73.873
tors. eta vs tors. theta energy: -72.406
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 36
Temperature: 1.150000
Total energy: -893.256740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.256740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.756740 (E_RNA)
where:
Base-Base interactions energy: -601.128
where: short stacking energy: -265.661
Base-Backbone interact. energy: -0.366
local terms energy: -329.262797
where:
bonds (distance) C4'-P energy: -74.189
bonds (distance) P-C4' energy: -82.235
flat angles C4'-P-C4' energy: -83.194
flat angles P-C4'-P energy: -39.641
tors. eta vs tors. theta energy: -50.004
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 36
Temperature: 1.200000
Total energy: -832.058402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.058402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.558402 (E_RNA)
where:
Base-Base interactions energy: -516.273
where: short stacking energy: -265.550
Base-Backbone interact. energy: -1.174
local terms energy: -352.110688
where:
bonds (distance) C4'-P energy: -84.707
bonds (distance) P-C4' energy: -87.990
flat angles C4'-P-C4' energy: -77.938
flat angles P-C4'-P energy: -51.629
tors. eta vs tors. theta energy: -49.846
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 36
Temperature: 1.250000
Total energy: -574.720834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.720834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.220834 (E_RNA)
where:
Base-Base interactions energy: -335.666
where: short stacking energy: -171.883
Base-Backbone interact. energy: 3.094
local terms energy: -279.649210
where:
bonds (distance) C4'-P energy: -71.976
bonds (distance) P-C4' energy: -77.075
flat angles C4'-P-C4' energy: -72.179
flat angles P-C4'-P energy: -52.881
tors. eta vs tors. theta energy: -5.537
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 36
Temperature: 1.300000
Total energy: -431.650309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.650309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.150309 (E_RNA)
where:
Base-Base interactions energy: -205.088
where: short stacking energy: -128.966
Base-Backbone interact. energy: 6.510
local terms energy: -270.571775
where:
bonds (distance) C4'-P energy: -81.868
bonds (distance) P-C4' energy: -79.010
flat angles C4'-P-C4' energy: -71.117
flat angles P-C4'-P energy: -42.197
tors. eta vs tors. theta energy: 3.621
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -360.997807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.997807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.497807 (E_RNA)
where:
Base-Base interactions energy: -128.431
where: short stacking energy: -111.442
Base-Backbone interact. energy: -0.120
local terms energy: -269.946501
where:
bonds (distance) C4'-P energy: -69.146
bonds (distance) P-C4' energy: -82.750
flat angles C4'-P-C4' energy: -71.688
flat angles P-C4'-P energy: -52.583
tors. eta vs tors. theta energy: 6.220
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -1392.041748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1392.041748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1429.541748 (E_RNA)
where:
Base-Base interactions energy: -945.439
where: short stacking energy: -416.329
Base-Backbone interact. energy: -3.478
local terms energy: -480.624416
where:
bonds (distance) C4'-P energy: -92.888
bonds (distance) P-C4' energy: -103.381
flat angles C4'-P-C4' energy: -96.852
flat angles P-C4'-P energy: -82.436
tors. eta vs tors. theta energy: -105.068
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -1353.816067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1353.816067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1391.316067 (E_RNA)
where:
Base-Base interactions energy: -901.001
where: short stacking energy: -415.561
Base-Backbone interact. energy: -1.408
local terms energy: -488.906287
where:
bonds (distance) C4'-P energy: -90.687
bonds (distance) P-C4' energy: -101.481
flat angles C4'-P-C4' energy: -105.229
flat angles P-C4'-P energy: -70.742
tors. eta vs tors. theta energy: -120.767
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 37
Temperature: 1.000000
Total energy: -1277.472126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.472126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.972126 (E_RNA)
where:
Base-Base interactions energy: -861.407
where: short stacking energy: -375.671
Base-Backbone interact. energy: 0.535
local terms energy: -454.099911
where:
bonds (distance) C4'-P energy: -79.714
bonds (distance) P-C4' energy: -108.097
flat angles C4'-P-C4' energy: -102.220
flat angles P-C4'-P energy: -63.329
tors. eta vs tors. theta energy: -100.740
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 37
Temperature: 1.050000
Total energy: -1226.347673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.347673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.847673 (E_RNA)
where:
Base-Base interactions energy: -832.070
where: short stacking energy: -363.475
Base-Backbone interact. energy: -2.486
local terms energy: -429.291760
where:
bonds (distance) C4'-P energy: -89.947
bonds (distance) P-C4' energy: -84.285
flat angles C4'-P-C4' energy: -104.067
flat angles P-C4'-P energy: -63.916
tors. eta vs tors. theta energy: -87.077
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 37
Temperature: 1.100000
Total energy: -1027.843516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.843516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.343516 (E_RNA)
where:
Base-Base interactions energy: -691.358
where: short stacking energy: -318.164
Base-Backbone interact. energy: -2.398
local terms energy: -371.587492
where:
bonds (distance) C4'-P energy: -77.238
bonds (distance) P-C4' energy: -81.978
flat angles C4'-P-C4' energy: -86.958
flat angles P-C4'-P energy: -49.821
tors. eta vs tors. theta energy: -75.593
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 37
Temperature: 1.150000
Total energy: -936.273247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.273247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.773247 (E_RNA)
where:
Base-Base interactions energy: -624.909
where: short stacking energy: -269.090
Base-Backbone interact. energy: -0.655
local terms energy: -348.208759
where:
bonds (distance) C4'-P energy: -76.852
bonds (distance) P-C4' energy: -93.307
flat angles C4'-P-C4' energy: -67.437
flat angles P-C4'-P energy: -60.415
tors. eta vs tors. theta energy: -50.196
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 37
Temperature: 1.200000
Total energy: -777.896955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.896955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.396955 (E_RNA)
where:
Base-Base interactions energy: -490.358
where: short stacking energy: -263.766
Base-Backbone interact. energy: 2.424
local terms energy: -327.462976
where:
bonds (distance) C4'-P energy: -82.409
bonds (distance) P-C4' energy: -68.732
flat angles C4'-P-C4' energy: -72.532
flat angles P-C4'-P energy: -50.932
tors. eta vs tors. theta energy: -52.858
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -591.871436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.871436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.371436 (E_RNA)
where:
Base-Base interactions energy: -341.498
where: short stacking energy: -161.817
Base-Backbone interact. energy: 0.358
local terms energy: -288.231097
where:
bonds (distance) C4'-P energy: -75.904
bonds (distance) P-C4' energy: -69.139
flat angles C4'-P-C4' energy: -77.846
flat angles P-C4'-P energy: -44.286
tors. eta vs tors. theta energy: -21.057
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 37
Temperature: 1.300000
Total energy: -365.053080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.053080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.553080 (E_RNA)
where:
Base-Base interactions energy: -164.756
where: short stacking energy: -118.995
Base-Backbone interact. energy: 4.916
local terms energy: -242.713440
where:
bonds (distance) C4'-P energy: -72.445
bonds (distance) P-C4' energy: -88.791
flat angles C4'-P-C4' energy: -73.925
flat angles P-C4'-P energy: -33.888
tors. eta vs tors. theta energy: 26.336
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -345.833982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.833982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.333982 (E_RNA)
where:
Base-Base interactions energy: -120.999
where: short stacking energy: -104.291
Base-Backbone interact. energy: -2.614
local terms energy: -259.720866
where:
bonds (distance) C4'-P energy: -83.819
bonds (distance) P-C4' energy: -94.020
flat angles C4'-P-C4' energy: -53.025
flat angles P-C4'-P energy: -39.138
tors. eta vs tors. theta energy: 10.281
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -1431.921501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1431.921501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1469.421501 (E_RNA)
where:
Base-Base interactions energy: -983.852
where: short stacking energy: -433.167
Base-Backbone interact. energy: -3.086
local terms energy: -482.484236
where:
bonds (distance) C4'-P energy: -95.429
bonds (distance) P-C4' energy: -89.951
flat angles C4'-P-C4' energy: -107.781
flat angles P-C4'-P energy: -68.393
tors. eta vs tors. theta energy: -120.931
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 38
Temperature: 0.950000
Total energy: -1330.179421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.179421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1367.679421 (E_RNA)
where:
Base-Base interactions energy: -899.554
where: short stacking energy: -434.270
Base-Backbone interact. energy: -3.533
local terms energy: -464.592289
where:
bonds (distance) C4'-P energy: -81.817
bonds (distance) P-C4' energy: -93.973
flat angles C4'-P-C4' energy: -102.000
flat angles P-C4'-P energy: -70.976
tors. eta vs tors. theta energy: -115.826
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 38
Temperature: 1.000000
Total energy: -1248.618342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.618342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.118342 (E_RNA)
where:
Base-Base interactions energy: -854.017
where: short stacking energy: -370.595
Base-Backbone interact. energy: -2.449
local terms energy: -429.652651
where:
bonds (distance) C4'-P energy: -92.385
bonds (distance) P-C4' energy: -85.082
flat angles C4'-P-C4' energy: -104.844
flat angles P-C4'-P energy: -57.794
tors. eta vs tors. theta energy: -89.548
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 38
Temperature: 1.050000
Total energy: -1245.165548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.165548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.665548 (E_RNA)
where:
Base-Base interactions energy: -873.486
where: short stacking energy: -413.829
Base-Backbone interact. energy: -1.220
local terms energy: -407.959402
where:
bonds (distance) C4'-P energy: -81.470
bonds (distance) P-C4' energy: -83.582
flat angles C4'-P-C4' energy: -79.973
flat angles P-C4'-P energy: -51.430
tors. eta vs tors. theta energy: -111.504
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 38
Temperature: 1.100000
Total energy: -1109.047736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.047736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.547736 (E_RNA)
where:
Base-Base interactions energy: -728.385
where: short stacking energy: -337.484
Base-Backbone interact. energy: -2.871
local terms energy: -415.292086
where:
bonds (distance) C4'-P energy: -85.862
bonds (distance) P-C4' energy: -90.619
flat angles C4'-P-C4' energy: -94.878
flat angles P-C4'-P energy: -60.303
tors. eta vs tors. theta energy: -83.630
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 38
Temperature: 1.150000
Total energy: -968.608251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.608251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.108251 (E_RNA)
where:
Base-Base interactions energy: -637.131
where: short stacking energy: -302.910
Base-Backbone interact. energy: -2.563
local terms energy: -366.413528
where:
bonds (distance) C4'-P energy: -79.839
bonds (distance) P-C4' energy: -80.387
flat angles C4'-P-C4' energy: -83.575
flat angles P-C4'-P energy: -55.335
tors. eta vs tors. theta energy: -67.278
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 38
Temperature: 1.200000
Total energy: -798.245631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.245631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.745631 (E_RNA)
where:
Base-Base interactions energy: -468.019
where: short stacking energy: -222.490
Base-Backbone interact. energy: -2.861
local terms energy: -364.865399
where:
bonds (distance) C4'-P energy: -91.607
bonds (distance) P-C4' energy: -83.252
flat angles C4'-P-C4' energy: -94.644
flat angles P-C4'-P energy: -49.475
tors. eta vs tors. theta energy: -45.886
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -649.577282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.577282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.077282 (E_RNA)
where:
Base-Base interactions energy: -387.013
where: short stacking energy: -202.680
Base-Backbone interact. energy: 2.762
local terms energy: -302.826641
where:
bonds (distance) C4'-P energy: -61.344
bonds (distance) P-C4' energy: -91.625
flat angles C4'-P-C4' energy: -75.909
flat angles P-C4'-P energy: -49.488
tors. eta vs tors. theta energy: -24.461
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 38
Temperature: 1.300000
Total energy: -415.862968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.862968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.362968 (E_RNA)
where:
Base-Base interactions energy: -200.009
where: short stacking energy: -130.296
Base-Backbone interact. energy: -0.683
local terms energy: -252.671496
where:
bonds (distance) C4'-P energy: -71.791
bonds (distance) P-C4' energy: -74.126
flat angles C4'-P-C4' energy: -74.433
flat angles P-C4'-P energy: -27.803
tors. eta vs tors. theta energy: -4.518
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -323.932855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.932855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.432855 (E_RNA)
where:
Base-Base interactions energy: -125.722
where: short stacking energy: -109.886
Base-Backbone interact. energy: 6.209
local terms energy: -241.920400
where:
bonds (distance) C4'-P energy: -75.864
bonds (distance) P-C4' energy: -75.229
flat angles C4'-P-C4' energy: -71.412
flat angles P-C4'-P energy: -32.937
tors. eta vs tors. theta energy: 13.522
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -1384.186097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1384.186097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1421.686097 (E_RNA)
where:
Base-Base interactions energy: -950.505
where: short stacking energy: -423.635
Base-Backbone interact. energy: -3.882
local terms energy: -467.299508
where:
bonds (distance) C4'-P energy: -91.000
bonds (distance) P-C4' energy: -96.359
flat angles C4'-P-C4' energy: -97.489
flat angles P-C4'-P energy: -67.650
tors. eta vs tors. theta energy: -114.802
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 39
Temperature: 0.950000
Total energy: -1381.573112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1381.573112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1419.073112 (E_RNA)
where:
Base-Base interactions energy: -957.054
where: short stacking energy: -429.267
Base-Backbone interact. energy: -2.927
local terms energy: -459.092061
where:
bonds (distance) C4'-P energy: -90.029
bonds (distance) P-C4' energy: -83.228
flat angles C4'-P-C4' energy: -110.149
flat angles P-C4'-P energy: -56.417
tors. eta vs tors. theta energy: -119.268
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 39
Temperature: 1.000000
Total energy: -1280.572916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.572916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.072916 (E_RNA)
where:
Base-Base interactions energy: -883.782
where: short stacking energy: -383.437
Base-Backbone interact. energy: -1.810
local terms energy: -432.480456
where:
bonds (distance) C4'-P energy: -85.327
bonds (distance) P-C4' energy: -85.307
flat angles C4'-P-C4' energy: -79.483
flat angles P-C4'-P energy: -75.664
tors. eta vs tors. theta energy: -106.700
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -1241.480113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.480113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.980113 (E_RNA)
where:
Base-Base interactions energy: -824.027
where: short stacking energy: -373.427
Base-Backbone interact. energy: -0.313
local terms energy: -454.640031
where:
bonds (distance) C4'-P energy: -89.643
bonds (distance) P-C4' energy: -87.574
flat angles C4'-P-C4' energy: -97.451
flat angles P-C4'-P energy: -71.208
tors. eta vs tors. theta energy: -108.763
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 39
Temperature: 1.100000
Total energy: -1118.629535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.629535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.129535 (E_RNA)
where:
Base-Base interactions energy: -737.834
where: short stacking energy: -336.107
Base-Backbone interact. energy: 6.366
local terms energy: -424.661480
where:
bonds (distance) C4'-P energy: -87.221
bonds (distance) P-C4' energy: -83.478
flat angles C4'-P-C4' energy: -104.184
flat angles P-C4'-P energy: -61.472
tors. eta vs tors. theta energy: -88.308
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 39
Temperature: 1.150000
Total energy: -937.227826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.227826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.727826 (E_RNA)
where:
Base-Base interactions energy: -626.199
where: short stacking energy: -291.897
Base-Backbone interact. energy: -0.580
local terms energy: -347.948112
where:
bonds (distance) C4'-P energy: -72.593
bonds (distance) P-C4' energy: -85.543
flat angles C4'-P-C4' energy: -73.192
flat angles P-C4'-P energy: -53.106
tors. eta vs tors. theta energy: -63.514
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 39
Temperature: 1.200000
Total energy: -782.791003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.791003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.291003 (E_RNA)
where:
Base-Base interactions energy: -469.993
where: short stacking energy: -233.703
Base-Backbone interact. energy: 2.043
local terms energy: -352.340053
where:
bonds (distance) C4'-P energy: -78.804
bonds (distance) P-C4' energy: -88.423
flat angles C4'-P-C4' energy: -86.524
flat angles P-C4'-P energy: -59.345
tors. eta vs tors. theta energy: -39.244
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -615.424975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.424975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.924975 (E_RNA)
where:
Base-Base interactions energy: -337.672
where: short stacking energy: -174.356
Base-Backbone interact. energy: -2.021
local terms energy: -313.232146
where:
bonds (distance) C4'-P energy: -78.286
bonds (distance) P-C4' energy: -80.717
flat angles C4'-P-C4' energy: -77.154
flat angles P-C4'-P energy: -52.445
tors. eta vs tors. theta energy: -24.629
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 39
Temperature: 1.300000
Total energy: -462.251240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.251240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.751240 (E_RNA)
where:
Base-Base interactions energy: -240.143
where: short stacking energy: -153.462
Base-Backbone interact. energy: 2.426
local terms energy: -262.034825
where:
bonds (distance) C4'-P energy: -80.032
bonds (distance) P-C4' energy: -81.565
flat angles C4'-P-C4' energy: -72.174
flat angles P-C4'-P energy: -36.576
tors. eta vs tors. theta energy: 8.312
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -315.114702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.114702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.614702 (E_RNA)
where:
Base-Base interactions energy: -127.942
where: short stacking energy: -107.046
Base-Backbone interact. energy: 1.143
local terms energy: -225.815288
where:
bonds (distance) C4'-P energy: -78.202
bonds (distance) P-C4' energy: -67.938
flat angles C4'-P-C4' energy: -70.788
flat angles P-C4'-P energy: -36.402
tors. eta vs tors. theta energy: 27.515
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -1396.923375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1396.923375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1434.423375 (E_RNA)
where:
Base-Base interactions energy: -985.169
where: short stacking energy: -448.363
Base-Backbone interact. energy: 0.812
local terms energy: -450.066268
where:
bonds (distance) C4'-P energy: -84.210
bonds (distance) P-C4' energy: -93.536
flat angles C4'-P-C4' energy: -98.243
flat angles P-C4'-P energy: -63.237
tors. eta vs tors. theta energy: -110.841
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -1379.051694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1379.051694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1416.551694 (E_RNA)
where:
Base-Base interactions energy: -946.456
where: short stacking energy: -449.274
Base-Backbone interact. energy: -1.889
local terms energy: -468.206797
where:
bonds (distance) C4'-P energy: -91.323
bonds (distance) P-C4' energy: -90.069
flat angles C4'-P-C4' energy: -103.593
flat angles P-C4'-P energy: -68.858
tors. eta vs tors. theta energy: -114.363
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 40
Temperature: 1.000000
Total energy: -1291.234571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.234571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.734571 (E_RNA)
where:
Base-Base interactions energy: -859.925
where: short stacking energy: -378.466
Base-Backbone interact. energy: -1.696
local terms energy: -467.113539
where:
bonds (distance) C4'-P energy: -93.537
bonds (distance) P-C4' energy: -94.706
flat angles C4'-P-C4' energy: -98.468
flat angles P-C4'-P energy: -81.925
tors. eta vs tors. theta energy: -98.476
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 40
Temperature: 1.050000
Total energy: -1232.826846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.826846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.326846 (E_RNA)
where:
Base-Base interactions energy: -859.309
where: short stacking energy: -379.164
Base-Backbone interact. energy: -0.604
local terms energy: -410.413676
where:
bonds (distance) C4'-P energy: -90.106
bonds (distance) P-C4' energy: -75.279
flat angles C4'-P-C4' energy: -82.749
flat angles P-C4'-P energy: -52.387
tors. eta vs tors. theta energy: -109.893
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 40
Temperature: 1.100000
Total energy: -1138.922531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.922531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.422531 (E_RNA)
where:
Base-Base interactions energy: -759.987
where: short stacking energy: -331.594
Base-Backbone interact. energy: -3.654
local terms energy: -412.781147
where:
bonds (distance) C4'-P energy: -91.772
bonds (distance) P-C4' energy: -90.512
flat angles C4'-P-C4' energy: -96.817
flat angles P-C4'-P energy: -53.898
tors. eta vs tors. theta energy: -79.783
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 40
Temperature: 1.150000
Total energy: -964.270208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.270208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.770208 (E_RNA)
where:
Base-Base interactions energy: -635.692
where: short stacking energy: -309.872
Base-Backbone interact. energy: -1.820
local terms energy: -364.257756
where:
bonds (distance) C4'-P energy: -80.311
bonds (distance) P-C4' energy: -68.875
flat angles C4'-P-C4' energy: -81.942
flat angles P-C4'-P energy: -61.570
tors. eta vs tors. theta energy: -71.559
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 40
Temperature: 1.200000
Total energy: -766.670003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.670003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.170003 (E_RNA)
where:
Base-Base interactions energy: -472.725
where: short stacking energy: -253.273
Base-Backbone interact. energy: -2.694
local terms energy: -328.750518
where:
bonds (distance) C4'-P energy: -85.485
bonds (distance) P-C4' energy: -88.126
flat angles C4'-P-C4' energy: -65.460
flat angles P-C4'-P energy: -35.988
tors. eta vs tors. theta energy: -53.692
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 40
Temperature: 1.250000
Total energy: -585.923723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.923723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.423723 (E_RNA)
where:
Base-Base interactions energy: -348.447
where: short stacking energy: -188.154
Base-Backbone interact. energy: 4.172
local terms energy: -279.148385
where:
bonds (distance) C4'-P energy: -78.928
bonds (distance) P-C4' energy: -68.812
flat angles C4'-P-C4' energy: -68.640
flat angles P-C4'-P energy: -47.677
tors. eta vs tors. theta energy: -15.092
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 40
Temperature: 1.300000
Total energy: -450.730964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.730964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.230964 (E_RNA)
where:
Base-Base interactions energy: -245.125
where: short stacking energy: -161.281
Base-Backbone interact. energy: 3.568
local terms energy: -246.673662
where:
bonds (distance) C4'-P energy: -56.956
bonds (distance) P-C4' energy: -82.627
flat angles C4'-P-C4' energy: -59.200
flat angles P-C4'-P energy: -41.890
tors. eta vs tors. theta energy: -6.001
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -351.471549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.471549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.971549 (E_RNA)
where:
Base-Base interactions energy: -120.123
where: short stacking energy: -66.718
Base-Backbone interact. energy: -2.960
local terms energy: -265.888543
where:
bonds (distance) C4'-P energy: -77.228
bonds (distance) P-C4' energy: -96.047
flat angles C4'-P-C4' energy: -71.630
flat angles P-C4'-P energy: -40.951
tors. eta vs tors. theta energy: 19.969
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -1395.416803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1395.416803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1432.916803 (E_RNA)
where:
Base-Base interactions energy: -969.091
where: short stacking energy: -435.869
Base-Backbone interact. energy: -1.813
local terms energy: -462.013355
where:
bonds (distance) C4'-P energy: -93.429
bonds (distance) P-C4' energy: -92.597
flat angles C4'-P-C4' energy: -101.198
flat angles P-C4'-P energy: -59.918
tors. eta vs tors. theta energy: -114.872
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -1387.241676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1387.241676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1424.741676 (E_RNA)
where:
Base-Base interactions energy: -964.639
where: short stacking energy: -444.203
Base-Backbone interact. energy: -2.029
local terms energy: -458.073129
where:
bonds (distance) C4'-P energy: -88.779
bonds (distance) P-C4' energy: -85.507
flat angles C4'-P-C4' energy: -101.818
flat angles P-C4'-P energy: -61.992
tors. eta vs tors. theta energy: -119.977
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 41
Temperature: 1.000000
Total energy: -1318.648211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.648211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1356.148211 (E_RNA)
where:
Base-Base interactions energy: -900.602
where: short stacking energy: -405.658
Base-Backbone interact. energy: -1.209
local terms energy: -454.337841
where:
bonds (distance) C4'-P energy: -88.770
bonds (distance) P-C4' energy: -92.525
flat angles C4'-P-C4' energy: -96.781
flat angles P-C4'-P energy: -61.206
tors. eta vs tors. theta energy: -115.057
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 41
Temperature: 1.050000
Total energy: -1244.520039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.520039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.020039 (E_RNA)
where:
Base-Base interactions energy: -856.553
where: short stacking energy: -371.133
Base-Backbone interact. energy: -1.459
local terms energy: -424.008030
where:
bonds (distance) C4'-P energy: -80.749
bonds (distance) P-C4' energy: -93.290
flat angles C4'-P-C4' energy: -86.003
flat angles P-C4'-P energy: -62.269
tors. eta vs tors. theta energy: -101.697
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 41
Temperature: 1.100000
Total energy: -1099.616368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.616368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.116368 (E_RNA)
where:
Base-Base interactions energy: -749.753
where: short stacking energy: -356.220
Base-Backbone interact. energy: 1.287
local terms energy: -388.649776
where:
bonds (distance) C4'-P energy: -75.035
bonds (distance) P-C4' energy: -86.370
flat angles C4'-P-C4' energy: -80.264
flat angles P-C4'-P energy: -61.521
tors. eta vs tors. theta energy: -85.459
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 41
Temperature: 1.150000
Total energy: -982.560849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.560849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.060849 (E_RNA)
where:
Base-Base interactions energy: -663.822
where: short stacking energy: -314.852
Base-Backbone interact. energy: -1.264
local terms energy: -354.974613
where:
bonds (distance) C4'-P energy: -72.359
bonds (distance) P-C4' energy: -80.750
flat angles C4'-P-C4' energy: -66.798
flat angles P-C4'-P energy: -53.666
tors. eta vs tors. theta energy: -81.401
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 41
Temperature: 1.200000
Total energy: -860.940693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.940693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.440693 (E_RNA)
where:
Base-Base interactions energy: -537.092
where: short stacking energy: -243.897
Base-Backbone interact. energy: 0.511
local terms energy: -361.859296
where:
bonds (distance) C4'-P energy: -83.355
bonds (distance) P-C4' energy: -89.495
flat angles C4'-P-C4' energy: -89.837
flat angles P-C4'-P energy: -58.873
tors. eta vs tors. theta energy: -40.300
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 41
Temperature: 1.250000
Total energy: -608.465565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.465565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.965565 (E_RNA)
where:
Base-Base interactions energy: -337.264
where: short stacking energy: -214.278
Base-Backbone interact. energy: -1.819
local terms energy: -306.883079
where:
bonds (distance) C4'-P energy: -71.961
bonds (distance) P-C4' energy: -87.416
flat angles C4'-P-C4' energy: -73.842
flat angles P-C4'-P energy: -46.665
tors. eta vs tors. theta energy: -27.000
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 41
Temperature: 1.300000
Total energy: -506.816192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.816192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.316192 (E_RNA)
where:
Base-Base interactions energy: -257.505
where: short stacking energy: -177.458
Base-Backbone interact. energy: -1.549
local terms energy: -285.262443
where:
bonds (distance) C4'-P energy: -73.003
bonds (distance) P-C4' energy: -83.845
flat angles C4'-P-C4' energy: -73.122
flat angles P-C4'-P energy: -36.462
tors. eta vs tors. theta energy: -18.832
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -376.311019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.311019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.811019 (E_RNA)
where:
Base-Base interactions energy: -186.725
where: short stacking energy: -136.367
Base-Backbone interact. energy: 4.321
local terms energy: -231.407192
where:
bonds (distance) C4'-P energy: -70.591
bonds (distance) P-C4' energy: -90.082
flat angles C4'-P-C4' energy: -54.268
flat angles P-C4'-P energy: -24.706
tors. eta vs tors. theta energy: 8.239
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -1435.355208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1435.355208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1472.855208 (E_RNA)
where:
Base-Base interactions energy: -994.001
where: short stacking energy: -449.980
Base-Backbone interact. energy: -6.236
local terms energy: -472.618947
where:
bonds (distance) C4'-P energy: -92.656
bonds (distance) P-C4' energy: -86.702
flat angles C4'-P-C4' energy: -114.744
flat angles P-C4'-P energy: -57.780
tors. eta vs tors. theta energy: -120.737
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 42
Temperature: 0.950000
Total energy: -1412.541476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1412.541476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1450.041476 (E_RNA)
where:
Base-Base interactions energy: -960.042
where: short stacking energy: -439.037
Base-Backbone interact. energy: 2.698
local terms energy: -492.697005
where:
bonds (distance) C4'-P energy: -86.330
bonds (distance) P-C4' energy: -108.476
flat angles C4'-P-C4' energy: -109.753
flat angles P-C4'-P energy: -64.137
tors. eta vs tors. theta energy: -124.000
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 42
Temperature: 1.000000
Total energy: -1264.390308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.390308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.890308 (E_RNA)
where:
Base-Base interactions energy: -849.267
where: short stacking energy: -364.106
Base-Backbone interact. energy: -2.147
local terms energy: -450.476250
where:
bonds (distance) C4'-P energy: -97.660
bonds (distance) P-C4' energy: -93.422
flat angles C4'-P-C4' energy: -105.205
flat angles P-C4'-P energy: -64.624
tors. eta vs tors. theta energy: -89.565
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 42
Temperature: 1.050000
Total energy: -1251.927063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.927063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.427063 (E_RNA)
where:
Base-Base interactions energy: -832.562
where: short stacking energy: -375.100
Base-Backbone interact. energy: -1.969
local terms energy: -454.896064
where:
bonds (distance) C4'-P energy: -90.102
bonds (distance) P-C4' energy: -84.757
flat angles C4'-P-C4' energy: -99.800
flat angles P-C4'-P energy: -69.463
tors. eta vs tors. theta energy: -110.774
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -1114.739545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.739545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.239545 (E_RNA)
where:
Base-Base interactions energy: -754.240
where: short stacking energy: -314.520
Base-Backbone interact. energy: -2.826
local terms energy: -395.174415
where:
bonds (distance) C4'-P energy: -79.050
bonds (distance) P-C4' energy: -83.838
flat angles C4'-P-C4' energy: -93.963
flat angles P-C4'-P energy: -57.340
tors. eta vs tors. theta energy: -80.984
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 42
Temperature: 1.150000
Total energy: -957.346157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.346157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.846157 (E_RNA)
where:
Base-Base interactions energy: -638.413
where: short stacking energy: -294.161
Base-Backbone interact. energy: -2.392
local terms energy: -354.040780
where:
bonds (distance) C4'-P energy: -76.138
bonds (distance) P-C4' energy: -81.614
flat angles C4'-P-C4' energy: -79.279
flat angles P-C4'-P energy: -50.017
tors. eta vs tors. theta energy: -66.992
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -866.348785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.348785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.848785 (E_RNA)
where:
Base-Base interactions energy: -564.055
where: short stacking energy: -276.394
Base-Backbone interact. energy: -0.505
local terms energy: -339.289263
where:
bonds (distance) C4'-P energy: -70.885
bonds (distance) P-C4' energy: -86.049
flat angles C4'-P-C4' energy: -72.563
flat angles P-C4'-P energy: -60.848
tors. eta vs tors. theta energy: -48.943
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 42
Temperature: 1.250000
Total energy: -569.945403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.945403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.445403 (E_RNA)
where:
Base-Base interactions energy: -332.714
where: short stacking energy: -189.555
Base-Backbone interact. energy: -0.894
local terms energy: -273.837683
where:
bonds (distance) C4'-P energy: -56.178
bonds (distance) P-C4' energy: -73.023
flat angles C4'-P-C4' energy: -83.953
flat angles P-C4'-P energy: -36.019
tors. eta vs tors. theta energy: -24.665
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 42
Temperature: 1.300000
Total energy: -493.207331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.207331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.707331 (E_RNA)
where:
Base-Base interactions energy: -264.974
where: short stacking energy: -145.749
Base-Backbone interact. energy: -1.175
local terms energy: -264.558188
where:
bonds (distance) C4'-P energy: -91.139
bonds (distance) P-C4' energy: -77.384
flat angles C4'-P-C4' energy: -63.898
flat angles P-C4'-P energy: -41.531
tors. eta vs tors. theta energy: 9.394
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -403.273186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.273186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.773186 (E_RNA)
where:
Base-Base interactions energy: -192.243
where: short stacking energy: -109.581
Base-Backbone interact. energy: -0.004
local terms energy: -248.526903
where:
bonds (distance) C4'-P energy: -72.432
bonds (distance) P-C4' energy: -65.850
flat angles C4'-P-C4' energy: -65.666
flat angles P-C4'-P energy: -56.984
tors. eta vs tors. theta energy: 12.405
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -1390.902672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1390.902672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1428.402672 (E_RNA)
where:
Base-Base interactions energy: -943.869
where: short stacking energy: -418.322
Base-Backbone interact. energy: -4.541
local terms energy: -479.992384
where:
bonds (distance) C4'-P energy: -90.660
bonds (distance) P-C4' energy: -92.127
flat angles C4'-P-C4' energy: -109.707
flat angles P-C4'-P energy: -69.294
tors. eta vs tors. theta energy: -118.204
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 43
Temperature: 0.950000
Total energy: -1404.381695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1404.381695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1441.881695 (E_RNA)
where:
Base-Base interactions energy: -955.920
where: short stacking energy: -435.864
Base-Backbone interact. energy: 0.245
local terms energy: -486.207044
where:
bonds (distance) C4'-P energy: -92.433
bonds (distance) P-C4' energy: -92.128
flat angles C4'-P-C4' energy: -104.483
flat angles P-C4'-P energy: -69.515
tors. eta vs tors. theta energy: -127.648
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -1296.374314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.374314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.874314 (E_RNA)
where:
Base-Base interactions energy: -888.152
where: short stacking energy: -409.963
Base-Backbone interact. energy: -0.526
local terms energy: -445.196791
where:
bonds (distance) C4'-P energy: -81.222
bonds (distance) P-C4' energy: -93.080
flat angles C4'-P-C4' energy: -100.595
flat angles P-C4'-P energy: -54.158
tors. eta vs tors. theta energy: -116.142
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 43
Temperature: 1.050000
Total energy: -1257.520999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.520999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.020999 (E_RNA)
where:
Base-Base interactions energy: -831.795
where: short stacking energy: -392.427
Base-Backbone interact. energy: 0.678
local terms energy: -463.903825
where:
bonds (distance) C4'-P energy: -85.770
bonds (distance) P-C4' energy: -98.692
flat angles C4'-P-C4' energy: -103.750
flat angles P-C4'-P energy: -64.513
tors. eta vs tors. theta energy: -111.180
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -1163.458618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.458618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.958618 (E_RNA)
where:
Base-Base interactions energy: -789.406
where: short stacking energy: -329.020
Base-Backbone interact. energy: -0.764
local terms energy: -410.788465
where:
bonds (distance) C4'-P energy: -86.292
bonds (distance) P-C4' energy: -98.404
flat angles C4'-P-C4' energy: -94.174
flat angles P-C4'-P energy: -55.341
tors. eta vs tors. theta energy: -76.578
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 43
Temperature: 1.150000
Total energy: -953.679150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.679150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.179150 (E_RNA)
where:
Base-Base interactions energy: -615.843
where: short stacking energy: -279.385
Base-Backbone interact. energy: -0.755
local terms energy: -374.581018
where:
bonds (distance) C4'-P energy: -80.631
bonds (distance) P-C4' energy: -89.114
flat angles C4'-P-C4' energy: -90.532
flat angles P-C4'-P energy: -44.862
tors. eta vs tors. theta energy: -69.442
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 43
Temperature: 1.200000
Total energy: -973.793586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.793586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.293586 (E_RNA)
where:
Base-Base interactions energy: -628.136
where: short stacking energy: -289.936
Base-Backbone interact. energy: -0.421
local terms energy: -382.737105
where:
bonds (distance) C4'-P energy: -86.928
bonds (distance) P-C4' energy: -87.381
flat angles C4'-P-C4' energy: -88.083
flat angles P-C4'-P energy: -57.723
tors. eta vs tors. theta energy: -62.622
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 43
Temperature: 1.250000
Total energy: -570.745452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.745452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.245452 (E_RNA)
where:
Base-Base interactions energy: -336.261
where: short stacking energy: -190.897
Base-Backbone interact. energy: 1.003
local terms energy: -272.987892
where:
bonds (distance) C4'-P energy: -72.901
bonds (distance) P-C4' energy: -77.432
flat angles C4'-P-C4' energy: -70.661
flat angles P-C4'-P energy: -28.959
tors. eta vs tors. theta energy: -23.035
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 43
Temperature: 1.300000
Total energy: -517.165941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.165941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.665941 (E_RNA)
where:
Base-Base interactions energy: -282.684
where: short stacking energy: -154.457
Base-Backbone interact. energy: -2.476
local terms energy: -269.506056
where:
bonds (distance) C4'-P energy: -87.672
bonds (distance) P-C4' energy: -81.861
flat angles C4'-P-C4' energy: -70.470
flat angles P-C4'-P energy: -32.718
tors. eta vs tors. theta energy: 3.214
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -410.883074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.883074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.383074 (E_RNA)
where:
Base-Base interactions energy: -196.517
where: short stacking energy: -136.525
Base-Backbone interact. energy: 8.611
local terms energy: -260.477535
where:
bonds (distance) C4'-P energy: -85.107
bonds (distance) P-C4' energy: -86.316
flat angles C4'-P-C4' energy: -62.691
flat angles P-C4'-P energy: -25.977
tors. eta vs tors. theta energy: -0.385
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -1446.754670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1446.754670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1484.254670 (E_RNA)
where:
Base-Base interactions energy: -988.628
where: short stacking energy: -459.863
Base-Backbone interact. energy: -2.779
local terms energy: -492.848642
where:
bonds (distance) C4'-P energy: -80.175
bonds (distance) P-C4' energy: -110.999
flat angles C4'-P-C4' energy: -96.133
flat angles P-C4'-P energy: -68.472
tors. eta vs tors. theta energy: -137.070
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 44
Temperature: 0.950000
Total energy: -1372.607547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1372.607547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1410.107547 (E_RNA)
where:
Base-Base interactions energy: -962.360
where: short stacking energy: -408.556
Base-Backbone interact. energy: -1.436
local terms energy: -446.311718
where:
bonds (distance) C4'-P energy: -86.384
bonds (distance) P-C4' energy: -93.443
flat angles C4'-P-C4' energy: -94.531
flat angles P-C4'-P energy: -64.131
tors. eta vs tors. theta energy: -107.824
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 44
Temperature: 1.000000
Total energy: -1278.421016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.421016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.921016 (E_RNA)
where:
Base-Base interactions energy: -866.139
where: short stacking energy: -401.147
Base-Backbone interact. energy: -1.003
local terms energy: -448.778523
where:
bonds (distance) C4'-P energy: -90.171
bonds (distance) P-C4' energy: -86.877
flat angles C4'-P-C4' energy: -92.439
flat angles P-C4'-P energy: -68.781
tors. eta vs tors. theta energy: -110.511
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -1274.267360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.267360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.767360 (E_RNA)
where:
Base-Base interactions energy: -842.158
where: short stacking energy: -376.168
Base-Backbone interact. energy: -0.999
local terms energy: -468.610059
where:
bonds (distance) C4'-P energy: -92.930
bonds (distance) P-C4' energy: -95.307
flat angles C4'-P-C4' energy: -108.538
flat angles P-C4'-P energy: -61.479
tors. eta vs tors. theta energy: -110.357
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 44
Temperature: 1.100000
Total energy: -1124.272769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.272769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.772769 (E_RNA)
where:
Base-Base interactions energy: -765.983
where: short stacking energy: -357.021
Base-Backbone interact. energy: 1.345
local terms energy: -397.134798
where:
bonds (distance) C4'-P energy: -76.442
bonds (distance) P-C4' energy: -89.173
flat angles C4'-P-C4' energy: -89.915
flat angles P-C4'-P energy: -48.221
tors. eta vs tors. theta energy: -93.384
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 44
Temperature: 1.150000
Total energy: -903.985286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.985286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.485286 (E_RNA)
where:
Base-Base interactions energy: -598.016
where: short stacking energy: -276.756
Base-Backbone interact. energy: -0.915
local terms energy: -342.554132
where:
bonds (distance) C4'-P energy: -86.302
bonds (distance) P-C4' energy: -86.120
flat angles C4'-P-C4' energy: -76.413
flat angles P-C4'-P energy: -42.627
tors. eta vs tors. theta energy: -51.092
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 44
Temperature: 1.200000
Total energy: -917.541600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.541600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.041600 (E_RNA)
where:
Base-Base interactions energy: -594.498
where: short stacking energy: -229.917
Base-Backbone interact. energy: -0.926
local terms energy: -359.617748
where:
bonds (distance) C4'-P energy: -82.688
bonds (distance) P-C4' energy: -85.257
flat angles C4'-P-C4' energy: -87.193
flat angles P-C4'-P energy: -57.332
tors. eta vs tors. theta energy: -47.148
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -552.536543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.536543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.036543 (E_RNA)
where:
Base-Base interactions energy: -305.614
where: short stacking energy: -191.469
Base-Backbone interact. energy: 1.158
local terms energy: -285.580315
where:
bonds (distance) C4'-P energy: -77.171
bonds (distance) P-C4' energy: -81.186
flat angles C4'-P-C4' energy: -69.896
flat angles P-C4'-P energy: -46.608
tors. eta vs tors. theta energy: -10.719
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -549.604165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.604165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.104165 (E_RNA)
where:
Base-Base interactions energy: -289.083
where: short stacking energy: -148.500
Base-Backbone interact. energy: -0.492
local terms energy: -297.528890
where:
bonds (distance) C4'-P energy: -82.265
bonds (distance) P-C4' energy: -81.342
flat angles C4'-P-C4' energy: -70.391
flat angles P-C4'-P energy: -54.984
tors. eta vs tors. theta energy: -8.547
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -395.465753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.465753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.965753 (E_RNA)
where:
Base-Base interactions energy: -181.826
where: short stacking energy: -143.378
Base-Backbone interact. energy: -0.579
local terms energy: -250.560686
where:
bonds (distance) C4'-P energy: -75.382
bonds (distance) P-C4' energy: -66.300
flat angles C4'-P-C4' energy: -60.902
flat angles P-C4'-P energy: -51.111
tors. eta vs tors. theta energy: 3.134
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -1404.691892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1404.691892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1442.191892 (E_RNA)
where:
Base-Base interactions energy: -977.258
where: short stacking energy: -419.838
Base-Backbone interact. energy: -1.677
local terms energy: -463.256694
where:
bonds (distance) C4'-P energy: -90.742
bonds (distance) P-C4' energy: -90.330
flat angles C4'-P-C4' energy: -95.169
flat angles P-C4'-P energy: -72.396
tors. eta vs tors. theta energy: -114.619
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 45
Temperature: 0.950000
Total energy: -1392.184045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1392.184045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1429.684045 (E_RNA)
where:
Base-Base interactions energy: -954.056
where: short stacking energy: -407.553
Base-Backbone interact. energy: -6.198
local terms energy: -469.430839
where:
bonds (distance) C4'-P energy: -92.278
bonds (distance) P-C4' energy: -89.021
flat angles C4'-P-C4' energy: -103.010
flat angles P-C4'-P energy: -71.903
tors. eta vs tors. theta energy: -113.219
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 45
Temperature: 1.000000
Total energy: -1284.174703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.174703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.674703 (E_RNA)
where:
Base-Base interactions energy: -861.229
where: short stacking energy: -413.091
Base-Backbone interact. energy: -1.628
local terms energy: -458.818140
where:
bonds (distance) C4'-P energy: -86.489
bonds (distance) P-C4' energy: -94.706
flat angles C4'-P-C4' energy: -99.387
flat angles P-C4'-P energy: -68.477
tors. eta vs tors. theta energy: -109.761
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -1276.368662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.368662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.868662 (E_RNA)
where:
Base-Base interactions energy: -875.189
where: short stacking energy: -402.449
Base-Backbone interact. energy: -1.408
local terms energy: -437.271209
where:
bonds (distance) C4'-P energy: -85.808
bonds (distance) P-C4' energy: -87.175
flat angles C4'-P-C4' energy: -94.789
flat angles P-C4'-P energy: -58.313
tors. eta vs tors. theta energy: -111.186
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 45
Temperature: 1.100000
Total energy: -1166.339544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.339544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.839544 (E_RNA)
where:
Base-Base interactions energy: -831.579
where: short stacking energy: -339.320
Base-Backbone interact. energy: -1.448
local terms energy: -370.812343
where:
bonds (distance) C4'-P energy: -89.294
bonds (distance) P-C4' energy: -73.419
flat angles C4'-P-C4' energy: -86.296
flat angles P-C4'-P energy: -48.391
tors. eta vs tors. theta energy: -73.412
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 45
Temperature: 1.150000
Total energy: -1007.107295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.107295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.607295 (E_RNA)
where:
Base-Base interactions energy: -669.307
where: short stacking energy: -306.618
Base-Backbone interact. energy: 1.686
local terms energy: -376.985770
where:
bonds (distance) C4'-P energy: -91.970
bonds (distance) P-C4' energy: -79.678
flat angles C4'-P-C4' energy: -83.636
flat angles P-C4'-P energy: -54.976
tors. eta vs tors. theta energy: -66.725
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 45
Temperature: 1.200000
Total energy: -858.927776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.927776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.427776 (E_RNA)
where:
Base-Base interactions energy: -547.662
where: short stacking energy: -267.991
Base-Backbone interact. energy: -2.413
local terms energy: -346.353149
where:
bonds (distance) C4'-P energy: -81.145
bonds (distance) P-C4' energy: -86.954
flat angles C4'-P-C4' energy: -75.072
flat angles P-C4'-P energy: -45.184
tors. eta vs tors. theta energy: -57.999
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 45
Temperature: 1.250000
Total energy: -577.514629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.514629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.014629 (E_RNA)
where:
Base-Base interactions energy: -337.686
where: short stacking energy: -184.176
Base-Backbone interact. energy: -2.547
local terms energy: -274.781011
where:
bonds (distance) C4'-P energy: -61.458
bonds (distance) P-C4' energy: -86.569
flat angles C4'-P-C4' energy: -58.843
flat angles P-C4'-P energy: -44.393
tors. eta vs tors. theta energy: -23.519
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 45
Temperature: 1.300000
Total energy: -528.467371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.467371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.967371 (E_RNA)
where:
Base-Base interactions energy: -317.035
where: short stacking energy: -162.272
Base-Backbone interact. energy: -2.866
local terms energy: -246.066584
where:
bonds (distance) C4'-P energy: -73.296
bonds (distance) P-C4' energy: -78.208
flat angles C4'-P-C4' energy: -53.141
flat angles P-C4'-P energy: -34.842
tors. eta vs tors. theta energy: -6.579
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -377.403387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.403387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.903387 (E_RNA)
where:
Base-Base interactions energy: -172.923
where: short stacking energy: -122.391
Base-Backbone interact. energy: -2.171
local terms energy: -239.809896
where:
bonds (distance) C4'-P energy: -59.350
bonds (distance) P-C4' energy: -76.291
flat angles C4'-P-C4' energy: -67.842
flat angles P-C4'-P energy: -48.302
tors. eta vs tors. theta energy: 11.975
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)