dynamic disulfides are working again in md

[unres.git] / examples / unres / new / MD / DYN_SS / dyn_ss_from_pdb / mchinchio / small.out_GB000

diff --git a/examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/mchinchio/small.out_GB000 b/examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/mchinchio/small.out_GB000
new file mode 100644 (file)
index 0000000..68fe22a
--- /dev/null
+++ b/examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/mchinchio/small.out_GB000
@@ -0,0 +1,10277 @@
+--------------------------------------------------------------------------------
+                              FILE ASSIGNMENT
+--------------------------------------------------------------------------------
+ Input file                      : small.inp
+ Output file                     : small.out_GB000
+ 
+ Sidechain potential file        : 
+ /users/czarek/UNRES/GIT/unres/PARAM/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-
+ 10-8k
+ SCp potential file              : /users/czarek/UNRES/GIT/unres/PARAM/scp.parm
+ Electrostatic potential file    : 
+ /users/czarek/UNRES/GIT/unres/PARAM/electr_631Gdp.parm
+ Cumulant coefficient file       : 
+ /users/czarek/UNRES/GIT/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3
+ Torsional parameter file        : 
+ /users/czarek/UNRES/GIT/unres/PARAM/torsion_631Gdp.parm
+ Double torsional parameter file : 
+ /users/czarek/UNRES/GIT/unres/PARAM/torsion_double_631Gdp.parm
+ Bond & inertia constant file    : /users/czarek/UNRES/GIT/unres/PARAM/bond.parm
+ Bending parameter file          : 
+ /users/czarek/UNRES/GIT/unres/PARAM/thetaml.5parm
+ Rotamer parameter file          : 
+ /users/czarek/UNRES/GIT/unres/PARAM/scgauss.parm
+ Threading database              : 
+ /users/czarek/UNRES/GIT/unres/PARAM/patterns.cart
+--------------------------------------------------------------------------------
+ time after openunits  1.615799999945011E-002
+ ### LAST MODIFIED  6/23/05 7:29PM by czarek
+ ++++ Compile info ++++
+ Version 2.2 build 2853
+ compiled Wed Mar 28 23:45:50 2007
+ compiled by mchinchio@matrix
+ OS name:    Linux 
+ OS release: 2.4.20-28.7smp 
+ OS version: #1 SMP Thu Dec 18 11:18:31 EST 2003 
+ flags:
+ FC = mpif90
+ UNRES_BIN = ${HOME}/UNRES/NEW/bin/unres_REMD_in...
+ OPT = -O3 -w -pc64 -tpp6 -ip
+ FFLAGS = -c ${OPT}
+ FFLAGSE = -c -O3 -w -pc64 -tpp6 -ipo -ipo_obj -...
+ CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI -DPGI -DS...
+ LIBS = -Lxdrf -lxdrf
+ objectCSA = unres_CSA.o arcos.o cartprint.o cha...
+ ++++ End of compile info ++++
+ ntortyp           3
+
+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
+Random seed:           -1111333.            -1111333
+ MPI: node=            0  iseed(4)=            0           0         -16
+      -62756
+ ran_num  0.920179675082336     
+RMSDBC =        3.0
+RMSDBC1 =        0.5
+RMSDBC1MAX =        1.5
+DRMS    =        0.1
+RMSDBCM =        3.0
+Time limit (min):      60.0
+ RESCALE_MODE           1
+Library  routine used to diagonalize matrices.
+ 
+=========================== Parameters of the MD run ===========================
+ 
+The units are:
+positions: angstrom, time: 48.9 fs
+velocity: angstrom/(48.9 fs), acceleration: angstrom/(48.9 fs)**2
+energy: kcal/mol, temperature: K
+ 
+                                       Number of time steps:     50000
+                 Initial time step of numerical integration:   0.10000 natural units
+                                                               4.89000 fs
+ Maximum acceleration threshold to scale down the time step:   5.00000
+      Maximum predicted energy drift to reduce the timestep:  10.00000
+            Maximum velocity threshold to reduce velocities:  20.00000
+                               Frequency of property output:      1000
+                             Frequency of coordinate output:       300
+Berendsen bath calculation
+                                                Temperature: 300.00000
+                                    Coupling constant (tau):   1.00000
+Momenta will be reset at zero every      1000 steps
+
+============================== End of MD run setup =============================
+
+
+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)
+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)
+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   11.1621168104436       AKTH
+   8.13134337184633       AKCT   8.87055640565054     
+ V1SS -0.798350076508549       V2SS   5.62541118725005       V3SS
+   10.1272185631177     
+ EBR  -3.50000000000000       SS_DEPTH  -3.98858404983974     
+  HT  -1.40133843152500     
+PDB data will be read from file ss.pdb                                                          
+  1 10  GLY  18.887 -10.163 -10.608
+  2  9  ALA  18.562  -9.885  -6.834
+  3  9  ALA  16.754 -11.361  -3.915
+  4  9  ALA  16.762  -9.897  -0.433
+  5  1  CYS  15.755 -12.524   2.082
+  6  9  ALA  15.104 -12.916   5.816
+  7  9  ALA  12.233 -15.298   5.159
+  8  9  ALA  12.615 -18.906   4.131
+  9  9  ALA   9.909 -21.356   3.181
+ 10  9  ALA  10.743 -20.954  -0.478
+ 11  9  ALA  12.566 -23.869  -1.971
+ 12  9  ALA  15.810 -21.927  -1.726
+ 13  9  ALA  18.582 -20.075   0.198
+ 14  1  CYS  19.577 -16.394  -0.296
+ 15  9  ALA  22.406 -14.224   1.116
+ 16  9  ALA  22.651 -10.366   0.632
+ 17  9  ALA  25.991  -8.590   0.178
+ 18 10  GLY  26.757  -7.435  -3.316
+ Nres:    18
+  1 10  GLY  18.887 -10.163 -10.608       18.887 -10.163 -10.608
+  2  9  ALA  18.562  -9.885  -6.834       18.353  -9.134  -6.608
+  3  9  ALA  16.754 -11.361  -3.915       16.860 -12.098  -3.836
+  4  9  ALA  16.762  -9.897  -0.433       16.145  -9.572  -0.328
+  5  1  CYS  15.755 -12.524   2.082       16.051 -13.633   1.487
+  6  9  ALA  15.104 -12.916   5.816       14.965 -12.382   6.257
+  7  9  ALA  12.233 -15.298   5.159       11.752 -15.096   4.590
+  8  9  ALA  12.615 -18.906   4.131       12.996 -18.890   4.861
+  9  9  ALA   9.909 -21.356   3.181        9.333 -20.985   3.212
+ 10  9  ALA  10.743 -20.954  -0.478       10.850 -20.324  -0.915
+ 11  9  ALA  12.566 -23.869  -1.971       12.731 -24.062  -2.616
+ 12  9  ALA  15.810 -21.927  -1.726       15.774 -21.687  -2.426
+ 13  9  ALA  18.582 -20.075   0.198       19.150 -20.569   0.255
+ 14  1  CYS  19.577 -16.394  -0.296       18.494 -15.682  -0.508
+ 15  9  ALA  22.406 -14.224   1.116       23.137 -14.120   1.199
+ 16  9  ALA  22.651 -10.366   0.632       22.481  -9.688   0.945
+ 17  9  ALA  25.991  -8.590   0.178       26.589  -8.669   0.306
+ 18 10  GLY  26.757  -7.435  -3.316       26.757  -7.435  -3.316
+
+Internal coordinates calculated from crystal structure.
+  Res         dvb     Theta       Phi    Dsc_id       Dsc     Alpha     Omega
+ALA   2     3.798     0.000     0.000     0.743     0.812   126.829   -76.902
+ALA   3     3.737   142.050     0.000     0.743     0.749   137.463   -84.306
+ALA   4     3.777   124.464  -169.125     0.743     0.705   105.294   -78.108
+CYS   5     3.774   110.120  -160.528     1.237     1.293   158.619  -104.565
+ALA   6     3.811   140.379  -177.281     0.743     0.706   135.838   -82.329
+ALA   7     3.788    91.388   142.499     0.743     0.772   126.337   -76.931
+ALA   8     3.771   124.902    75.891     0.743     0.824   113.900  -118.360
+ALA   9     3.772   128.130  -174.931     0.743     0.686   107.064   -87.141
+ALA  10     3.774    90.943   102.826     0.743     0.774   157.826   -59.303
+ALA  11     3.748   114.254   105.902     0.743     0.693   119.632   -54.909
+ALA  12     3.789    89.544  -101.667     0.743     0.741   155.157  -110.619
+ALA  13     3.849   153.580    60.970     0.743     0.755   140.632   -99.009
+CYS  14     3.845   125.646  -120.233     1.237     1.313   150.049   -92.166
+ALA  15     3.835   133.262  -173.688     0.743     0.743   134.737   -34.633
+ALA  16     3.896   124.125  -171.229     0.743     0.766   131.592   -41.437
+ALA  17     3.810   122.109  -144.160     0.743     0.617   138.711   -49.120
+nsup= 18 nstart_sup=  1
+Contact map:
+  1  CYS  14  ALA   3
+  2  CYS  14  CYS   5
+ ITEL
+           1          10           1
+           2           9           1
+           3           9           1
+           4           9           1
+           5           1           1
+           6           9           1
+           7           9           1
+           8           9           1
+           9           9           1
+          10           9           1
+          11           9           1
+          12           9           1
+          13           9           1
+          14           1           1
+          15           9           1
+          16           9           1
+          17           9           1
+ ns=           2  iss:           5          14
+ nss=           0  ihpb,jhpb: 
+Boundaries in phi angle sampling:
+GLY    1    -180.0     180.0
+ALA    2    -180.0     180.0
+ALA    3    -180.0     180.0
+ALA    4    -180.0     180.0
+CYS    5    -180.0     180.0
+ALA    6    -180.0     180.0
+ALA    7    -180.0     180.0
+ALA    8    -180.0     180.0
+ALA    9    -180.0     180.0
+ALA   10    -180.0     180.0
+ALA   11    -180.0     180.0
+ALA   12    -180.0     180.0
+ALA   13    -180.0     180.0
+CYS   14    -180.0     180.0
+ALA   15    -180.0     180.0
+ALA   16    -180.0     180.0
+ALA   17    -180.0     180.0
+GLY   18    -180.0     180.0
+ NZ_START=           1  NZ_END=          18
+ IZ_SC=           0
+
+Geometry of the virtual chain.
+  Res           d     Theta       Phi       Dsc     Alpha      Omega
+GLY   1     0.000     0.000     0.000     0.000     0.000     0.000
+ALA   2     3.798     0.000     0.000     0.812   126.829   -76.902
+ALA   3     3.737   142.050     0.000     0.749   137.463   -84.306
+ALA   4     3.777   124.464  -169.125     0.705   105.294   -78.108
+CYS   5     3.774   110.120  -160.528     1.293   158.619  -104.565
+ALA   6     3.811   140.379  -177.281     0.706   135.838   -82.329
+ALA   7     3.788    91.388   142.499     0.772   126.337   -76.931
+ALA   8     3.771   124.902    75.891     0.824   113.900  -118.360
+ALA   9     3.772   128.130  -174.931     0.686   107.064   -87.141
+ALA  10     3.774    90.943   102.826     0.774   157.826   -59.303
+ALA  11     3.748   114.254   105.902     0.693   119.632   -54.909
+ALA  12     3.789    89.544  -101.667     0.741   155.157  -110.619
+ALA  13     3.849   153.580    60.970     0.755   140.632   -99.009
+CYS  14     3.845   125.646  -120.233     1.313   150.049   -92.166
+ALA  15     3.835   133.262  -173.688     0.743   134.737   -34.633
+ALA  16     3.896   124.125  -171.229     0.766   131.592   -41.437
+ALA  17     3.810   122.109  -144.160     0.617   138.711   -49.120
+GLY  18     3.759   115.636   105.386     0.000     0.000     0.000
+
+The chain contains  2 disulfide-bridging cysteines.
+   5  14
+ Running with dynamic disulfide-bond formation
+MD calculation.
+
+********************************************************************************
+
+ MODECALC          12
+ Calling hpb_partition
+ Calling chainbuild
+ Calling MD
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
+  SSBOND_E_FORM        0.00   300.0    5   14
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