1 --------------------------------------------------------------------------------
3 --------------------------------------------------------------------------------
5 Output file : protA.out_LJ000
7 Sidechain potential file : ../../../../../PARAM/scinter_LJ.parm
8 SCp potential file : ../../../../../PARAM/scp.parm
9 Electrostatic potential file : ../../../../../PARAM/electr.parm
10 Cumulant coefficient file : ../../../../../PARAM/fourier_GAP.parm
11 Torsional parameter file : ../../../../../PARAM/torsion_cryst.parm
12 Double torsional parameter file :
13 ../../../../../PARAM/torsion_double_631Gdp.parm
14 SCCOR parameter file : ../../../../../PARAM/rotcorr_AM1.parm
15 Bond & inertia constant file : ../../../../../PARAM/bond.parm
16 Bending parameter file : ../../../../../PARAM/thetaml.5parm
17 Rotamer parameter file : ../../../../../PARAM/scgauss.parm
18 Threading database : ../../../../../PARAM/patterns.cart
19 --------------------------------------------------------------------------------
20 ********************************************************************************
21 United-residue force field calculation - parallel job.
22 ********************************************************************************
23 ### LAST MODIFIED 11/03/09 1:19PM by czarek
24 ++++ Compile info ++++
25 Version CSA and DFA only
27 Potential is LJ , exponents are 6 12
29 Disulfide bridge parameters:
30 S-S bridge energy: -5.50
31 d0cm: 3.78 akcm: 15.10
32 akth: 11.00 akct: 12.00
33 v1ss: -1.08 v2ss: 7.61 v3ss: 13.70
34 MPI: node= 0 iseed= -3059742
35 ran_num 0.273754117333397
41 Time limit (min): 960.0
43 Library routine used to diagonalize matrices.
45 ********************************************************************************
46 Options in energy minimization:
47 ********************************************************************************
48 MaxMin: 2000 MaxFun: 5000MinMin: 2000 MinFun: 2000 TolF: 1.00000E-02 RTolF: 1.00000E-04
50 Energy-term weights (unscaled):
52 WSCC= 1.000000 (SC-SC)
54 WELEC= 1.500000 (p-p electr)
55 WVDWPP= 1.500000 (p-p VDW)
56 WBOND= 1.000000 (stretching)
57 WANG= 0.103840 (bending)
58 WSCLOC= 0.103840 (SC local)
59 WTOR= 0.086170 (torsional)
60 WTORD= 0.000000 (double torsional)
61 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
62 WEL_LOC= 0.000000 (multi-body 3-rd order)
63 WCORR4= 1.500000 (multi-body 4th order)
64 WCORR5= 0.000000 (multi-body 5th order)
65 WCORR6= 0.000000 (multi-body 6th order)
66 WSCCOR= 1.000000 (back-scloc correlation)
67 WTURN3= 0.000000 (turns, 3rd order)
68 WTURN4= 0.000000 (turns, 4th order)
69 WTURN6= 0.000000 (turns, 6th order)
70 WDFA_D= 1.000000 (DFA, distance)
71 WDFA_T= 1.000000 (DFA, torsional)
72 WDFA_N= 1.000000 (DFA, number of neighbor)
73 WDFA_B= 1.000000 (DFA, beta formation)
75 Hydrogen-bonding correlation between contact pairs of peptide groups
77 Scaling factor of 1,4 SC-p interactions: 0.400
78 General scaling factor of SC-p interactions: 1.000
80 Energy-term weights (scaled):
82 WSCC= 1.000000 (SC-SC)
84 WELEC= 2.571429 (p-p electr)
85 WVDWPP= 1.500000 (p-p VDW)
86 WBOND= 1.000000 (stretching)
87 WANG= 0.103840 (bending)
88 WSCLOC= 0.103840 (SC local)
89 WTOR= 0.147720 (torsional)
90 WTORD= 0.000000 (double torsional)
91 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
92 WEL_LOC= 0.000000 (multi-body 3-rd order)
93 WCORR4= 1.616968 (multi-body 4th order)
94 WCORR5= 0.000000 (multi-body 5th order)
95 WCORR6= 0.000000 (multi-body 6th order)
96 WSCCOR= 1.714286 (back-scloc correlatkion)
97 WTURN3= 0.000000 (turns, 3rd order)
98 WTURN4= 0.000000 (turns, 4th order)
99 WTURN6= 0.000000 (turns, 6th order)
100 WDFA_D= 1.000000 (DFA, distance)
101 WDFA_T= 1.000000 (DFA, torsional)
102 WDFA_N= 1.000000 (DFA, number of neighbor)
103 WDFA_B= 1.000000 (DFA, beta formation)
104 Reference temperature for weights calculation: 300.000000000000
105 Parameters of the SS-bond potential:
106 D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH
107 11.0000000000000 AKCT 12.0000000000000
108 V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS
110 EBR -5.50000000000000
160 Boundaries in phi angle sampling:
209 dist_dfa.dat is opened!
210 Error opening dist_dfa.dat file