--- /dev/null
+********************************************************************************
+United-residue force field calculation - parallel job.
+********************************************************************************
+ MPI: node= 29 iseed= -91792289
+ ran_num 0.212569247064002
+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:
+ There are 22 constraints on phi angles.
+ 1 0.000 180.000
+ 2 0.000 180.000
+ 3 0.000 180.000
+ 4 0.000 180.000
+ 5 0.000 180.000
+ 6 0.000 180.000
+ 7 45.000 5.000
+ 8 45.000 5.000
+ 9 45.000 5.000
+ 10 45.000 5.000
+ 11 45.000 5.000
+ 12 45.000 5.000
+ 13 0.000 180.000
+ 14 0.000 180.000
+ 15 0.000 180.000
+ 16 0.000 180.000
+ 17 0.000 180.000
+ 18 0.000 180.000
+ 19 0.000 180.000
+ 20 0.000 180.000
+ 21 0.000 180.000
+ 22 0.000 180.000
+ FTORS 0.000000000000000E+000
+ 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 29: end reading molecular data.
+********************************************************************************
+
+
+CSA calculations calculation.
+
+Conformations will be energy-minimized.
+********************************************************************************
+
+Waiting for 0.1406 sec
+Waiting for 0.0000 sec
+Waiting for 0.0000 sec
+Waiting for 0.0000 sec
+Waiting for 0.0000 sec
+Waiting for 0.0000 sec
+ Finishing minim_jlee - signal 0 from master
+Waiting for 0.6133 sec
+Waiting for 0.0000 sec
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+ Finishing minim_jlee - signal 0 from master
+ End of minim, proc 29 time 220.984375000000
+CG processor 29 is finishing work.
+ Total wall clock time 224.523437500000 sec
projects / unres.git / blobdiff