-------------------------------------------------------------------------------- FILE ASSIGNMENT -------------------------------------------------------------------------------- Input file : protA.inp Output file : protA.out_LJ000 Sidechain potential file : ../../../../../PARAM/scinter_LJ.parm SCp potential file : ../../../../../PARAM/scp.parm Electrostatic potential file : ../../../../../PARAM/electr.parm Cumulant coefficient file : ../../../../../PARAM/fourier_GAP.parm Torsional parameter file : ../../../../../PARAM/torsion_cryst.parm Double torsional parameter file : ../../../../../PARAM/torsion_double_631Gdp.parm SCCOR parameter file : ../../../../../PARAM/rotcorr_AM1.parm Bond & inertia constant file : ../../../../../PARAM/bond.parm Bending parameter file : ../../../../../PARAM/thetaml.5parm Rotamer parameter file : ../../../../../PARAM/scgauss.parm Threading database : ../../../../../PARAM/patterns.cart -------------------------------------------------------------------------------- ******************************************************************************** United-residue force field calculation - parallel job. ******************************************************************************** ### LAST MODIFIED 11/03/09 1:19PM by czarek ++++ Compile info ++++ Version CSA and DFA only Potential is LJ , exponents are 6 12 Disulfide bridge parameters: S-S bridge energy: -5.50 d0cm: 3.78 akcm: 15.10 akth: 11.00 akct: 12.00 v1ss: -1.08 v2ss: 7.61 v3ss: 13.70 MPI: node= 0 iseed= -3059742 ran_num 0.273754117333397 RMSDBC = 3.0 RMSDBC1 = 0.5 RMSDBC1MAX = 1.5 DRMS = 0.1 RMSDBCM = 3.0 Time limit (min): 960.0 RESCALE_MODE 1 Library routine used to diagonalize matrices. ******************************************************************************** Options in energy minimization: ******************************************************************************** MaxMin: 2000 MaxFun: 5000MinMin: 2000 MinFun: 2000 TolF: 1.00000E-02 RTolF: 1.00000E-04 Energy-term weights (unscaled): WSCC= 1.000000 (SC-SC) WSCP= 1.000000 (SC-p) WELEC= 1.500000 (p-p electr) WVDWPP= 1.500000 (p-p VDW) WBOND= 1.000000 (stretching) WANG= 0.103840 (bending) WSCLOC= 0.103840 (SC local) WTOR= 0.086170 (torsional) WTORD= 0.000000 (double torsional) WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) WEL_LOC= 0.000000 (multi-body 3-rd order) WCORR4= 1.500000 (multi-body 4th order) WCORR5= 0.000000 (multi-body 5th order) WCORR6= 0.000000 (multi-body 6th order) WSCCOR= 1.000000 (back-scloc correlation) WTURN3= 0.000000 (turns, 3rd order) WTURN4= 0.000000 (turns, 4th order) WTURN6= 0.000000 (turns, 6th order) WDFA_D= 1.000000 (DFA, distance) WDFA_T= 1.000000 (DFA, torsional) WDFA_N= 1.000000 (DFA, number of neighbor) WDFA_B= 1.000000 (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= 1.000000 (SC-SC) WSCP= 1.000000 (SC-p) WELEC= 2.571429 (p-p electr) WVDWPP= 1.500000 (p-p VDW) WBOND= 1.000000 (stretching) WANG= 0.103840 (bending) WSCLOC= 0.103840 (SC local) WTOR= 0.147720 (torsional) WTORD= 0.000000 (double torsional) WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) WEL_LOC= 0.000000 (multi-body 3-rd order) WCORR4= 1.616968 (multi-body 4th order) WCORR5= 0.000000 (multi-body 5th order) WCORR6= 0.000000 (multi-body 6th order) WSCCOR= 1.714286 (back-scloc correlatkion) WTURN3= 0.000000 (turns, 3rd order) WTURN4= 0.000000 (turns, 4th order) WTURN6= 0.000000 (turns, 6th order) WDFA_D= 1.000000 (DFA, distance) WDFA_T= 1.000000 (DFA, torsional) WDFA_N= 1.000000 (DFA, number of neighbor) WDFA_B= 1.000000 (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 13 1 3 13 1 4 14 1 5 9 1 6 3 1 7 8 1 8 15 1 9 4 1 10 5 1 11 17 1 12 5 1 13 20 2 14 14 1 15 5 1 16 14 1 17 15 1 18 15 1 19 13 1 20 18 1 21 14 1 22 10 1 23 3 1 24 4 1 25 13 1 26 12 1 27 5 1 28 19 1 29 16 1 30 16 1 31 20 2 32 12 1 33 13 1 34 12 1 35 9 1 36 14 1 37 5 1 38 5 1 39 9 1 40 15 1 41 9 1 42 19 1 43 19 1 44 5 1 45 14 1 46 16 1 47 9 1 ns= 0 iss: Boundaries in phi angle sampling: D 1 -180.0 180.0 GLN 2 -180.0 180.0 GLN 3 -180.0 180.0 ASN 4 -180.0 180.0 ALA 5 -180.0 180.0 PHE 6 -180.0 180.0 TYR 7 -180.0 180.0 GLU 8 -180.0 180.0 ILE 9 -180.0 180.0 LEU 10 -180.0 180.0 HIS 11 -180.0 180.0 LEU 12 -180.0 180.0 PRO 13 -180.0 180.0 ASN 14 -180.0 180.0 LEU 15 -180.0 180.0 ASN 16 -180.0 180.0 GLU 17 -180.0 180.0 GLU 18 -180.0 180.0 GLN 19 -180.0 180.0 ARG 20 -180.0 180.0 ASN 21 -180.0 180.0 GLY 22 -180.0 180.0 PHE 23 -180.0 180.0 ILE 24 -180.0 180.0 GLN 25 -180.0 180.0 SER 26 -180.0 180.0 LEU 27 -180.0 180.0 LYS 28 -180.0 180.0 ASP 29 -180.0 180.0 ASP 30 -180.0 180.0 PRO 31 -180.0 180.0 SER 32 -180.0 180.0 GLN 33 -180.0 180.0 SER 34 -180.0 180.0 ALA 35 -180.0 180.0 ASN 36 -180.0 180.0 LEU 37 -180.0 180.0 LEU 38 -180.0 180.0 ALA 39 -180.0 180.0 GLU 40 -180.0 180.0 ALA 41 -180.0 180.0 LYS 42 -180.0 180.0 LYS 43 -180.0 180.0 LEU 44 -180.0 180.0 ASN 45 -180.0 180.0 ASP 46 -180.0 180.0 ALA 47 -180.0 180.0 D 48 -180.0 180.0 dist_dfa.dat is opened! Error opening dist_dfa.dat file