1 ********************************************************************************
2 United-residue force field calculation - parallel job.
3 ********************************************************************************
4 Start reading THETA_PDB
25 MPI: node= 14 iseed= -45896144
26 ran_num 0.106285559272310
32 Time limit (min): 960.0
34 Library routine used to diagonalize matrices.
36 ********************************************************************************
37 Options in energy minimization:
38 ********************************************************************************
39 MaxMin: 3000 MaxFun: 1000MinMin: 3000 MinFun: 3000 TolF: 1.00000E-02 RTolF: 1.00000E-04
42 Energy-term weights (unscaled):
44 WSCC= 1.000000 (SC-SC)
46 WELEC= 0.844760 (p-p electr)
47 WVDWPP= 0.231730 (p-p VDW)
48 WBOND= 1.000000 (stretching)
49 WANG= 0.629540 (bending)
50 WSCLOC= 0.105540 (SC local)
51 WTOR= 1.843160 (torsional)
52 WTORD= 1.265710 (double torsional)
53 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
54 WEL_LOC= 0.373570 (multi-body 3-rd order)
55 WCORR4= 0.192120 (multi-body 4th order)
56 WCORR5= 0.000000 (multi-body 5th order)
57 WCORR6= 0.000000 (multi-body 6th order)
58 WSCCOR= 0.000000 (back-scloc correlation)
59 WTURN3= 1.403230 (turns, 3rd order)
60 WTURN4= 0.646730 (turns, 4th order)
61 WTURN6= 0.000000 (turns, 6th order)
62 WDFA_D= 0.000000 (DFA, distance)
63 WDFA_T= 0.000000 (DFA, torsional)
64 WDFA_N= 0.000000 (DFA, number of neighbor)
65 WDFA_B= 0.000000 (DFA, beta formation)
67 Hydrogen-bonding correlation between contact pairs of peptide groups
69 Scaling factor of 1,4 SC-p interactions: 0.400
70 General scaling factor of SC-p interactions: 1.000
72 Energy-term weights (scaled):
74 WSCC= 1.000000 (SC-SC)
76 WELEC= 0.844760 (p-p electr)
77 WVDWPP= 0.231730 (p-p VDW)
78 WBOND= 1.000000 (stretching)
79 WANG= 0.629540 (bending)
80 WSCLOC= 0.105540 (SC local)
81 WTOR= 1.843160 (torsional)
82 WTORD= 1.265710 (double torsional)
83 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
84 WEL_LOC= 0.373570 (multi-body 3-rd order)
85 WCORR4= 0.192120 (multi-body 4th order)
86 WCORR5= 0.000000 (multi-body 5th order)
87 WCORR6= 0.000000 (multi-body 6th order)
88 WSCCOR= 0.000000 (back-scloc correlatkion)
89 WTURN3= 1.403230 (turns, 3rd order)
90 WTURN4= 0.646730 (turns, 4th order)
91 WTURN6= 0.000000 (turns, 6th order)
92 WDFA_D= 0.000000 (DFA, distance)
93 WDFA_T= 0.000000 (DFA, torsional)
94 WDFA_N= 0.000000 (DFA, number of neighbor)
95 WDFA_B= 0.000000 (DFA, beta formation)
96 Reference temperature for weights calculation: 300.000000000000
97 Parameters of the SS-bond potential:
98 D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH
99 11.0000000000000 AKCT 12.0000000000000
100 V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS
102 EBR -5.50000000000000
126 NZ_START= 2 NZ_END= 21
129 Geometry of the virtual chain.
130 Res d Theta Gamma Dsc Alpha Beta
131 D 1 0.000 0.000 0.000 0.000 0.000 0.000
132 ASN 2 3.800 0.000 0.000 1.684 0.000 0.000
133 LEU 3 3.800 0.000 0.000 1.939 0.000 0.000
134 TYR 4 3.800 0.000 0.000 2.484 0.000 0.000
135 ILE 5 3.800 0.000 0.000 1.776 0.000 0.000
136 GLN 6 3.800 0.000 0.000 2.240 0.000 0.000
137 TRP 7 3.800 0.000 0.000 2.605 0.000 0.000
138 LEU 8 3.800 0.000 0.000 1.939 0.000 0.000
139 LYS 9 3.800 0.000 0.000 2.541 0.000 0.000
140 ASP 10 3.800 0.000 0.000 1.709 0.000 0.000
141 GLY 11 3.800 0.000 0.000 0.000 0.000 0.000
142 GLY 12 3.800 0.000 0.000 0.000 0.000 0.000
143 PRO 13 3.800 0.000 0.000 1.345 0.000 0.000
144 SER 14 3.800 0.000 0.000 1.150 0.000 0.000
145 SER 15 3.800 0.000 0.000 1.150 0.000 0.000
146 GLY 16 3.800 0.000 0.000 0.000 0.000 0.000
147 ARG 17 3.800 0.000 0.000 3.020 0.000 0.000
148 PRO 18 3.800 0.000 0.000 1.345 0.000 0.000
149 PRO 19 3.800 0.000 0.000 1.345 0.000 0.000
150 PRO 20 3.800 0.000 0.000 1.345 0.000 0.000
151 SER 21 3.800 0.000 0.000 1.150 0.000 0.000
152 D 22 3.800 0.000 0.000 0.000 0.000 0.000
155 ********************************************************************************
156 Processor 14: end reading molecular data.
157 ********************************************************************************
160 CSA calculations calculation.
162 Conformations will be energy-minimized.
163 ********************************************************************************
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1794 Finishing minim_jlee - signal 0 from master
1795 End of minim, proc 14 time 237.539062500000
1796 CG processor 14 is finishing work.
1797 Total wall clock time 241.156250000000 sec