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dynamic disulfides are working again in md
[unres.git] / examples / unres / new / MD / DYN_SS / dyn_ss / mchincio / small_s.out_GB000
diff --git a/examples/unres/new/MD/DYN_SS/dyn_ss/mchincio/small_s.out_GB000 b/examples/unres/new/MD/DYN_SS/dyn_ss/mchincio/small_s.out_GB000
new file mode 100644 (file)
index 0000000..642faed
--- /dev/null
+++ b/examples/unres/new/MD/DYN_SS/dyn_ss/mchincio/small_s.out_GB000
@@ -0,0 +1,10217 @@
+--------------------------------------------------------------------------------
+                              FILE ASSIGNMENT
+--------------------------------------------------------------------------------
+ Input file                      : small_s.inp
+ Output file                     : small_s.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  8.723999999347143E-003
+ ### 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:     20000
+                 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: 400.00000
+                                    Coupling constant (tau):   1.00000
+Momenta will be reset at zero every      1000 steps
+
+============================== End of MD run setup =============================
+
+
+Energy-term weights (unscaled):
+
+WSCC=     1.000000 (SC-SC)
+WSCP=     2.794050 (SC-p)
+WELEC=    0.145810 (p-p electr)
+WVDWPP=   0.145810 (p-p VDW)
+WBOND=    1.000000 (stretching)
+WANG=     1.956840 (bending)
+WSCLOC=   0.170100 (SC local)
+WTOR=     2.046980 (torsional)
+WTORD=    1.696240 (double torsional)
+WSTRAIN=  1.000000 (SS bridges & dist. cnstr.)
+WEL_LOC=  1.218370 (multi-body 3-rd order)
+WCORR4=   1.846150 (multi-body 4th order)
+WCORR5=   0.027300 (multi-body 5th order)
+WCORR6=   0.007410 (multi-body 6th order)
+WTURN3=   2.913860 (turns, 3rd order)
+WTURN4=   0.731780 (turns, 4th order)
+WTURN6=   0.023910 (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=     1.000000 (SC-SC)
+WSCP=     2.794050 (SC-p)
+WELEC=    0.128028 (p-p electr)
+WVDWPP=   0.145810 (p-p VDW)
+WBOND=    1.000000 (stretching)
+WANG=     1.956840 (bending)
+WSCLOC=   0.170100 (SC local)
+WTOR=     1.797348 (torsional)
+WTORD=    1.494444 (double torsional)
+WSTRAIN=  1.000000 (SS bridges & dist. cnstr.)
+WEL_LOC=  1.073425 (multi-body 3-rd order)
+WCORR4=   1.679647 (multi-body 4th order)
+WCORR5=   0.025631 (multi-body 5th order)
+WCORR6=   0.007123 (multi-body 6th order)
+WTURN3=   2.567208 (turns, 3rd order)
+WTURN4=   0.665781 (turns, 4th order)
+WTURN6=   0.022982 (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  -3.50000000000000       SS_DEPTH  -4.90133843152500     
+  HT  -1.40133843152500     
+ 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
+Initial geometry will be read in.
+
+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     3.800     0.000     0.000     0.743   131.239   -75.725
+ALA   3     3.800    94.222     0.000     0.743   132.313   -78.742
+ALA   4     3.800   126.490  -165.860     0.743   159.389   -84.704
+CYS   5     3.800   126.244   -83.777     1.237   133.758   -88.250
+ALA   6     3.800    93.779  -152.942     0.743   129.396   -78.021
+ALA   7     3.800    91.725    76.612     0.743   131.254   -77.909
+ALA   8     3.800    93.084    81.337     0.743   136.392  -105.856
+ALA   9     3.800   110.117   -98.088     0.743   139.402  -104.794
+ALA  10     3.800   106.661    88.380     0.743   166.703   -78.071
+ALA  11     3.800   125.158    83.555     0.743   127.223   -75.814
+ALA  12     3.800    92.065   175.242     0.743   143.680   -92.666
+ALA  13     3.800   121.336    81.849     0.743   167.362   -82.468
+CYS  14     3.800   124.257   -82.716     1.237   129.965  -104.400
+ALA  15     3.800    95.234  -174.358     0.743   144.535   -81.193
+ALA  16     3.800   130.505    87.291     0.743   164.523   -79.826
+ALA  17     3.800   128.136   -95.560     0.743   129.422   -76.023
+GLY  18     3.800    93.035  -166.188     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   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
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+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
+  SSBOND_E_FORM        0.00   400.0    5   14
UNRESPACK 3.x