+++ /dev/null
-********************************************************************************
-United-residue force field calculation - parallel job.
-********************************************************************************
- MPI: node= 54 iseed= -168285864
- ran_num 5.637539338348874E-002
-RMSDBC = 3.0
-RMSDBC1 = 0.5
-RMSDBC1MAX = 1.5
-DRMS = 0.1
-RMSDBCM = 3.0
-Time limit (min): 960.0
- RESCALE_MODE 0
-Library routine used to diagonalize matrices.
-
-********************************************************************************
- Options in energy minimization:
-********************************************************************************
-MaxMin: 3000 MaxFun: 1000MinMin: 3000 MinFun: 3000 TolF: 1.00000E-02 RTolF: 1.00000E-04
- NCONF_IN 0
-
-Energy-term weights (unscaled):
-
-WSCC= 1.352790 (SC-SC)
-WSCP= 1.593040 (SC-p)
-WELEC= 0.715340 (p-p electr)
-WVDWPP= 0.113710 (p-p VDW)
-WBOND= 1.000000 (stretching)
-WANG= 1.138730 (bending)
-WSCLOC= 0.162580 (SC local)
-WTOR= 1.985990 (torsional)
-WTORD= 1.570690 (double torsional)
-WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
-WEL_LOC= 0.160360 (multi-body 3-rd order)
-WCORR4= 0.428870 (multi-body 4th order)
-WCORR5= 0.000000 (multi-body 5th order)
-WCORR6= 0.000000 (multi-body 6th order)
-WSCCOR= 0.000000 (back-scloc correlation)
-WTURN3= 1.687220 (turns, 3rd order)
-WTURN4= 0.662300 (turns, 4th order)
-WTURN6= 0.000000 (turns, 6th order)
-WDFA_D= 0.000000 (DFA, distance)
-WDFA_T= 0.000000 (DFA, torsional)
-WDFA_N= 0.000000 (DFA, number of neighbor)
-WDFA_B= 0.000000 (DFA, beta formation)
-
-Hydrogen-bonding correlation between contact pairs of peptide groups
-
-Scaling factor of 1,4 SC-p interactions: 0.400
-General scaling factor of SC-p interactions: 1.000
-
-Energy-term weights (scaled):
-
-WSCC= 1.352790 (SC-SC)
-WSCP= 1.593040 (SC-p)
-WELEC= 0.715340 (p-p electr)
-WVDWPP= 0.113710 (p-p VDW)
-WBOND= 1.000000 (stretching)
-WANG= 1.138730 (bending)
-WSCLOC= 0.162580 (SC local)
-WTOR= 1.985990 (torsional)
-WTORD= 1.570690 (double torsional)
-WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
-WEL_LOC= 0.160360 (multi-body 3-rd order)
-WCORR4= 0.428870 (multi-body 4th order)
-WCORR5= 0.000000 (multi-body 5th order)
-WCORR6= 0.000000 (multi-body 6th order)
-WSCCOR= 0.000000 (back-scloc correlatkion)
-WTURN3= 1.687220 (turns, 3rd order)
-WTURN4= 0.662300 (turns, 4th order)
-WTURN6= 0.000000 (turns, 6th order)
-WDFA_D= 0.000000 (DFA, distance)
-WDFA_T= 0.000000 (DFA, torsional)
-WDFA_N= 0.000000 (DFA, number of neighbor)
-WDFA_B= 0.000000 (DFA, beta formation)
- Reference temperature for weights calculation: 300.000000000000
- Parameters of the SS-bond potential:
- D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH
- 11.0000000000000 AKCT 12.0000000000000
- V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS
- 13.7000000000000
- EBR -5.50000000000000
- ITEL
- 1 21 0
- 2 14 1
- 3 5 1
- 4 8 1
- 5 4 1
- 6 13 1
- 7 7 1
- 8 5 1
- 9 19 1
- 10 16 1
- 11 10 1
- 12 10 2
- 13 20 1
- 14 12 1
- 15 12 1
- 16 10 1
- 17 18 2
- 18 20 2
- 19 20 2
- 20 20 1
- 21 12 0
- ns= 0 iss:
- NZ_START= 2 NZ_END= 21
- IZ_SC= 0
-
-Geometry of the virtual chain.
- Res d Theta Gamma Dsc Alpha Beta
-D 1 0.000 0.000 0.000 0.000 0.000 0.000
-ASN 2 3.800 0.000 0.000 1.684 0.000 0.000
-LEU 3 3.800 0.000 0.000 1.939 0.000 0.000
-TYR 4 3.800 0.000 0.000 2.484 0.000 0.000
-ILE 5 3.800 0.000 0.000 1.776 0.000 0.000
-GLN 6 3.800 0.000 0.000 2.240 0.000 0.000
-TRP 7 3.800 0.000 0.000 2.605 0.000 0.000
-LEU 8 3.800 0.000 0.000 1.939 0.000 0.000
-LYS 9 3.800 0.000 0.000 2.541 0.000 0.000
-ASP 10 3.800 0.000 0.000 1.709 0.000 0.000
-GLY 11 3.800 0.000 0.000 0.000 0.000 0.000
-GLY 12 3.800 0.000 0.000 0.000 0.000 0.000
-PRO 13 3.800 0.000 0.000 1.345 0.000 0.000
-SER 14 3.800 0.000 0.000 1.150 0.000 0.000
-SER 15 3.800 0.000 0.000 1.150 0.000 0.000
-GLY 16 3.800 0.000 0.000 0.000 0.000 0.000
-ARG 17 3.800 0.000 0.000 3.020 0.000 0.000
-PRO 18 3.800 0.000 0.000 1.345 0.000 0.000
-PRO 19 3.800 0.000 0.000 1.345 0.000 0.000
-PRO 20 3.800 0.000 0.000 1.345 0.000 0.000
-SER 21 3.800 0.000 0.000 1.150 0.000 0.000
-D 22 3.800 0.000 0.000 0.000 0.000 0.000
-
-
-********************************************************************************
- Processor 54: end reading molecular data.
-********************************************************************************
-
-
-CSA calculations calculation.
-
-Conformations will be energy-minimized.
-********************************************************************************
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- Finishing minim_jlee - signal 0 from master
- End of minim, proc 54 time 64.8164062500000
-CG processor 54 is finishing work.
- Total wall clock time 74.6953125000000 sec
projects / unres.git / blobdiff