--- /dev/null
+--------------------------------------------------------------------------------
+ FILE ASSIGNMENT
+--------------------------------------------------------------------------------
+ Input file : 1L2Y_min.inp
+ Output file : 1L2Y_min.out_GB
+
+ Sidechain potential file :
+ /users/adam/unres/PARAM/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
+ SCp potential file : /users/adam/unres/PARAM/scp.parm
+ Electrostatic potential file : /users/adam/unres/PARAM/electr_631Gdp.parm
+ Cumulant coefficient file :
+ /users/adam/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3
+ Torsional parameter file : /users/adam/unres/PARAM/torsion_631Gdp.parm
+ Double torsional parameter file :
+ /users/adam/unres/PARAM/torsion_double_631Gdp.parm
+ SCCOR parameter file : /users/adam/unres/PARAM/rotcorr_AM1.parm
+ Bond & inertia constant file : /users/adam/unres/PARAM/bond.parm
+ Bending parameter file : /users/adam/unres/PARAM/thetaml.5parm
+ Rotamer parameter file : /users/adam/unres/PARAM/scgauss.parm
+ Threading database : /users/adam/unres/PARAM/patterns.cart
+--------------------------------------------------------------------------------
+********************************************************************************
+United-residue force field calculation - serial job.
+********************************************************************************
+ ### LAST MODIFIED 11/03/09 1:19PM by czarek
+ ++++ Compile info ++++
+ Version MINI energy and minimization only
+
+Potential is GB , 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
+RMSDBC = 3.0
+RMSDBC1 = 0.5
+RMSDBC1MAX = 1.5
+DRMS = 0.1
+RMSDBCM = 3.0
+Time limit (min): 960.0
+ RESCALE_MODE 2
+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= 1.352790 (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)
+
+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)
+ 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
+PDB data will be read from file 1L2Y.pdb
+ Nres: 21
+Backbone and SC coordinates as read from the PDB
+ 1 21 D -9.841 4.399 -5.051 -9.841 4.399 -5.051
+ 2 14 ASN -8.608 3.135 -1.618 -10.407 3.153 -2.437
+ 3 5 LEU -4.923 4.002 -2.452 -4.618 6.091 -1.850
+ 4 8 TYR -3.690 2.738 0.981 -1.959 3.143 3.797
+ 5 4 ILE -5.857 -0.449 0.613 -7.484 -0.369 1.074
+ 6 13 GLN -4.122 -1.167 -2.743 -5.089 -1.450 -4.853
+ 7 7 TRP -0.716 -0.631 -0.993 1.727 0.440 1.450
+ 8 5 LEU -1.641 -2.932 1.963 -2.244 -2.097 3.799
+ 9 19 LYS -3.024 -5.791 -0.269 -3.820 -5.527 -3.146
+ 10 16 ASP 0.466 -6.016 -1.905 0.653 -5.125 -3.676
+ 11 10 GLY 2.060 -6.618 1.593 2.060 -6.618 1.593
+ 12 10 GLY 2.626 -2.967 2.723 2.626 -2.967 2.723
+ 13 20 PRO 6.333 -2.533 3.806 5.724 -2.372 5.058
+ 14 12 SER 7.049 -6.179 2.704 6.757 -6.938 3.675
+ 15 12 SER 6.389 -5.315 -1.015 5.245 -5.350 -1.546
+ 16 10 GLY 9.451 -3.116 -1.870 9.451 -3.116 -1.870
+ 17 18 ARG 7.289 0.084 -2.054 5.225 -1.826 -3.986
+ 18 20 PRO 6.782 3.088 0.345 7.458 3.741 -0.688
+ 19 20 PRO 3.287 4.031 1.686 4.025 4.206 2.856
+ 20 20 PRO 1.185 6.543 -0.353 0.358 5.421 -0.430
+ 21 12 SER 0.852 10.027 1.285 1.151 10.636 1.488
+ 22 21 D -1.250 12.539 -0.754 -1.250 12.539 -0.754
+nsup= 20 nstart_sup= 2
+ 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:
+Boundaries in phi angle sampling:
+D 1 -180.0 180.0
+ASN 2 -180.0 180.0
+LEU 3 -180.0 180.0
+TYR 4 -180.0 180.0
+ILE 5 -180.0 180.0
+GLN 6 -180.0 180.0
+TRP 7 -180.0 180.0
+LEU 8 -180.0 180.0
+LYS 9 -180.0 180.0
+ASP 10 -180.0 180.0
+GLY 11 -180.0 180.0
+GLY 12 -180.0 180.0
+PRO 13 -180.0 180.0
+SER 14 -180.0 180.0
+SER 15 -180.0 180.0
+GLY 16 -180.0 180.0
+ARG 17 -180.0 180.0
+PRO 18 -180.0 180.0
+PRO 19 -180.0 180.0
+PRO 20 -180.0 180.0
+SER 21 -180.0 180.0
+D 22 -180.0 180.0
+nsup= 20
+ nsup= 20 nstart_sup= 2 nstart_seq= 2
+ NZ_START= 2 NZ_END= 21
+ IZ_SC= 0
+ Contact order: 0.000000000000000E+000
+ Shifting contacts: 2 2
+Initial geometry will be read in.
+
+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 1.684 102.356 -82.317
+LEU 3 3.800 104.929 0.000 1.939 120.092 -56.685
+TYR 4 3.800 87.695 -100.430 2.484 152.364 85.090
+ILE 5 3.800 81.904 72.426 1.776 134.976 -88.666
+GLN 6 3.800 82.466 66.026 2.240 122.343 -140.945
+TRP 7 3.800 84.466 51.434 2.605 152.178 38.024
+LEU 8 3.800 83.945 53.508 1.939 159.052 179.471
+LYS 9 3.800 85.396 60.569 2.541 100.558 -73.090
+ASP 10 3.800 91.449 44.177 1.709 139.961 -144.797
+GLY 11 3.800 94.602 67.604 0.000 0.000 0.000
+GLY 12 3.800 101.862 -72.814 0.000 0.000 0.000
+PRO 13 3.800 119.363 -61.916 1.345 117.453 -133.163
+SER 14 3.800 94.363 -75.894 1.150 137.025 -106.659
+SER 15 3.800 96.264 67.358 1.150 146.290 -130.305
+GLY 16 3.800 138.119 129.701 0.000 0.000 0.000
+ARG 17 3.800 96.299 -95.571 3.020 93.901 -102.747
+PRO 18 3.800 129.702 63.972 1.345 101.025 -111.641
+PRO 19 3.800 109.445 -74.504 1.345 113.043 -122.044
+PRO 20 3.800 106.349 -122.306 1.345 93.778 -102.374
+SER 21 3.800 106.042 -134.605 1.150 153.835 -143.303
+D 22 3.800 108.718 92.113 0.000 0.000 0.000
+Energy evaluation or minimization calculation.
+
+Conformations will be energy-minimized.
+********************************************************************************
+
+ Time for energy evaluation 0.000000000000000E+000
+
+Virtual-chain energies:
+
+EVDW= -4.954316E+01 WEIGHT= 1.352790D+00 (SC-SC)
+EVDW2= 5.228224E+01 WEIGHT= 1.593040D+00 (SC-p)
+EES= -1.132072E+02 WEIGHT= 7.153400D-01 (p-p)
+EVDWPP= 2.375178E+01 WEIGHT= 1.137100D-01 (p-p VDW)
+ESTR= 6.779273E-27 WEIGHT= 1.000000D+00 (stretching)
+EBE= -1.651995E+01 WEIGHT= 1.138730D+00 (bending)
+ESC= 7.185904E+01 WEIGHT= 1.625800D-01 (SC local)
+ETORS= 8.243370E+00 WEIGHT= 1.985990D+00 (torsional)
+ETORSD= 2.390466E+00 WEIGHT= 1.570690D+00 (double torsional)
+EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
+ECORR4= -8.338619E+01 WEIGHT= 4.288700D-01 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+EELLO= -5.753258E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
+ETURN3= 1.901845E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
+ETURN4= -7.304754E+00 WEIGHT= 6.623000D-01 (turns, 4th order)
+ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
+ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
+EDIHC= 0.000000E+00 (dihedral angle constraints)
+ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
+UCONST= 0.000000E+00 (Constraint energy)
+ETOT= -5.845169E+01 (total)
+
+SUMSL return code: 4 energy -84.02562
+
+
+Virtual-chain energies:
+
+EVDW= -5.376280E+01 WEIGHT= 1.352790D+00 (SC-SC)
+EVDW2= 4.680541E+01 WEIGHT= 1.593040D+00 (SC-p)
+EES= -9.586281E+01 WEIGHT= 7.153400D-01 (p-p)
+EVDWPP= -2.446799E+01 WEIGHT= 1.137100D-01 (p-p VDW)
+ESTR= 6.779273E-27 WEIGHT= 1.000000D+00 (stretching)
+EBE= -3.660122E+01 WEIGHT= 1.138730D+00 (bending)
+ESC= 5.708987E+01 WEIGHT= 1.625800D-01 (SC local)
+ETORS= 9.658113E+00 WEIGHT= 1.985990D+00 (torsional)
+ETORSD= 4.788257E-01 WEIGHT= 1.570690D+00 (double torsional)
+EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
+ECORR4= -7.085251E+01 WEIGHT= 4.288700D-01 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+EELLO= -7.244433E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
+ETURN3= 1.876661E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
+ETURN4= -3.250661E+00 WEIGHT= 6.623000D-01 (turns, 4th order)
+ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
+ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
+EDIHC= 0.000000E+00 (dihedral angle constraints)
+ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
+UCONST= 0.000000E+00 (Constraint energy)
+ETOT= -8.402562E+01 (total)
+
+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 1.684 111.044 -86.039
+LEU 3 3.800 118.474 0.000 1.939 140.019 -46.973
+TYR 4 3.800 91.782 -102.415 2.484 119.733 113.918
+ILE 5 3.800 90.340 63.892 1.776 146.252 -93.860
+GLN 6 3.800 89.339 53.667 2.240 117.248 -118.234
+TRP 7 3.800 90.269 44.580 2.605 139.805 49.600
+LEU 8 3.800 90.553 45.705 1.939 138.282 -148.090
+LYS 9 3.800 90.261 51.314 2.541 132.649 -135.600
+ASP 10 3.800 91.852 45.494 1.709 141.171 -121.103
+GLY 11 3.800 91.252 65.830 0.000 180.000 180.000
+GLY 12 3.800 112.646 -69.720 0.000 180.000 180.000
+PRO 13 3.800 114.286 -63.518 1.345 128.995 -152.501
+SER 14 3.800 93.311 -78.177 1.150 136.731 -154.180
+SER 15 3.800 94.012 56.800 1.150 122.759 -145.374
+GLY 16 3.800 113.722 138.636 0.000 180.000 180.000
+ARG 17 3.800 94.193 -83.580 3.020 87.728 -103.583
+PRO 18 3.800 122.660 61.130 1.345 116.112 -122.422
+PRO 19 3.800 117.679 -80.012 1.345 141.586 -157.592
+PRO 20 3.800 115.759 -107.627 1.345 95.801 -96.819
+SER 21 3.800 93.934 -138.367 1.150 143.620 -130.805
+D 22 3.800 117.753 46.246 0.000 180.000 180.000
+SUMSL return code: 4
+# of energy evaluations: 338
+# of energy evaluations/sec: 3063.636
+
+
+***** Computation time: 0 hours 0 minutes 0 seconds *****
projects / unres.git / blobdiff