1 ********************************************************************************
2 United-residue force field calculation - parallel job.
3 ********************************************************************************
4 MPI: node= 53 iseed= -165226121
5 ran_num 0.782623147530709
11 Time limit (min): 960.0
13 Library routine used to diagonalize matrices.
15 ********************************************************************************
16 Options in energy minimization:
17 ********************************************************************************
18 MaxMin: 3000 MaxFun: 1000MinMin: 3000 MinFun: 3000 TolF: 1.00000E-02 RTolF: 1.00000E-04
21 Energy-term weights (unscaled):
23 WSCC= 1.352790 (SC-SC)
25 WELEC= 0.715340 (p-p electr)
26 WVDWPP= 0.113710 (p-p VDW)
27 WBOND= 1.000000 (stretching)
28 WANG= 1.138730 (bending)
29 WSCLOC= 0.162580 (SC local)
30 WTOR= 1.985990 (torsional)
31 WTORD= 1.570690 (double torsional)
32 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
33 WEL_LOC= 0.160360 (multi-body 3-rd order)
34 WCORR4= 0.428870 (multi-body 4th order)
35 WCORR5= 0.000000 (multi-body 5th order)
36 WCORR6= 0.000000 (multi-body 6th order)
37 WSCCOR= 0.000000 (back-scloc correlation)
38 WTURN3= 1.687220 (turns, 3rd order)
39 WTURN4= 0.662300 (turns, 4th order)
40 WTURN6= 0.000000 (turns, 6th order)
41 WDFA_D= 0.000000 (DFA, distance)
42 WDFA_T= 0.000000 (DFA, torsional)
43 WDFA_N= 0.000000 (DFA, number of neighbor)
44 WDFA_B= 0.000000 (DFA, beta formation)
46 Hydrogen-bonding correlation between contact pairs of peptide groups
48 Scaling factor of 1,4 SC-p interactions: 0.400
49 General scaling factor of SC-p interactions: 1.000
51 Energy-term weights (scaled):
53 WSCC= 1.352790 (SC-SC)
55 WELEC= 0.715340 (p-p electr)
56 WVDWPP= 0.113710 (p-p VDW)
57 WBOND= 1.000000 (stretching)
58 WANG= 1.138730 (bending)
59 WSCLOC= 0.162580 (SC local)
60 WTOR= 1.985990 (torsional)
61 WTORD= 1.570690 (double torsional)
62 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
63 WEL_LOC= 0.160360 (multi-body 3-rd order)
64 WCORR4= 0.428870 (multi-body 4th order)
65 WCORR5= 0.000000 (multi-body 5th order)
66 WCORR6= 0.000000 (multi-body 6th order)
67 WSCCOR= 0.000000 (back-scloc correlatkion)
68 WTURN3= 1.687220 (turns, 3rd order)
69 WTURN4= 0.662300 (turns, 4th order)
70 WTURN6= 0.000000 (turns, 6th order)
71 WDFA_D= 0.000000 (DFA, distance)
72 WDFA_T= 0.000000 (DFA, torsional)
73 WDFA_N= 0.000000 (DFA, number of neighbor)
74 WDFA_B= 0.000000 (DFA, beta formation)
75 Reference temperature for weights calculation: 300.000000000000
76 Parameters of the SS-bond potential:
77 D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH
78 11.0000000000000 AKCT 12.0000000000000
79 V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS
105 NZ_START= 2 NZ_END= 21
108 Geometry of the virtual chain.
109 Res d Theta Gamma Dsc Alpha Beta
110 D 1 0.000 0.000 0.000 0.000 0.000 0.000
111 ASN 2 3.800 0.000 0.000 1.684 0.000 0.000
112 LEU 3 3.800 0.000 0.000 1.939 0.000 0.000
113 TYR 4 3.800 0.000 0.000 2.484 0.000 0.000
114 ILE 5 3.800 0.000 0.000 1.776 0.000 0.000
115 GLN 6 3.800 0.000 0.000 2.240 0.000 0.000
116 TRP 7 3.800 0.000 0.000 2.605 0.000 0.000
117 LEU 8 3.800 0.000 0.000 1.939 0.000 0.000
118 LYS 9 3.800 0.000 0.000 2.541 0.000 0.000
119 ASP 10 3.800 0.000 0.000 1.709 0.000 0.000
120 GLY 11 3.800 0.000 0.000 0.000 0.000 0.000
121 GLY 12 3.800 0.000 0.000 0.000 0.000 0.000
122 PRO 13 3.800 0.000 0.000 1.345 0.000 0.000
123 SER 14 3.800 0.000 0.000 1.150 0.000 0.000
124 SER 15 3.800 0.000 0.000 1.150 0.000 0.000
125 GLY 16 3.800 0.000 0.000 0.000 0.000 0.000
126 ARG 17 3.800 0.000 0.000 3.020 0.000 0.000
127 PRO 18 3.800 0.000 0.000 1.345 0.000 0.000
128 PRO 19 3.800 0.000 0.000 1.345 0.000 0.000
129 PRO 20 3.800 0.000 0.000 1.345 0.000 0.000
130 SER 21 3.800 0.000 0.000 1.150 0.000 0.000
131 D 22 3.800 0.000 0.000 0.000 0.000 0.000
134 ********************************************************************************
135 Processor 53: end reading molecular data.
136 ********************************************************************************
139 CSA calculations calculation.
141 Conformations will be energy-minimized.
142 ********************************************************************************
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416 Finishing minim_jlee - signal 0 from master
417 End of minim, proc 53 time 64.8632812500000
418 CG processor 53 is finishing work.
419 Total wall clock time 74.6875000000000 sec