ctest newcorr & dfa

[unres.git] / ctest / dfa_newcorr / remd_dfa.inp

diff --git a/ctest/dfa_newcorr/remd_dfa.inp b/ctest/dfa_newcorr/remd_dfa.inp
new file mode 100644 (file)
index 0000000..247633c
--- /dev/null
+++ b/ctest/dfa_newcorr/remd_dfa.inp
@@ -0,0 +1,29 @@
+T0580 small REMD simulation
+SEED=-3059743 RE rescale_mode=2 one_letter PDBSTART timlim=2800.0              &
+CONSTR_HOMOL=8 PDBREF REFSTR tormode=2
+nstep=10000     dt=0.10 ntwe=100 ntwx=100  lang=0 tbf tau_bath=1 t_bath=300    &
+damax=20.0 EDRIFTMAX=20.0 reset_moment=100 reset_vel=100  PRINT_COMPON         &
+preminim cart read_minim_par
+maxfun=100
+nrep=8 nstex=100 tlist mlist traj1file rest1file sync nsyn=100
+ 240 260 280 300 320 340 360 390
+   1   1   1   1   1   1   1   1
+WSC=0.81230 WSCP=1.20420 WELEC=0.87690 WBOND=1.00000 WANG=1.97730              &
+WSCLOC=0.063657 WTOR=1.41540 WTORD=0.00000 WCORRH=0.00000 WCORR5=0.00000       &
+WCORR6=0.00000 WEL_LOC=0.036638 WTURN3=1.45110 WTURN4=0.00000 WTURN6=0.00000   &
+WSCCOR=0.00000 WVDWPP=0.33393 WHPB=1.00000 WSCP14=0.00000                      &
+WDFAD=1.5 WDFAT=0.75 WDFAN=1.4 WDFAB=1.0                                       &
+CUTOFF=7.00000 WCORR4=0.00000
+./model01.pdb
+0
+0
+HOMOL_DIST=0.50 HOMOL_ANGLE=1.0 HOMOL_THETA=1.0 HOMOL_SCD=1.0 DIST_CUT=15.0    &
+READ2SIGMA START_FROM_MODELS
+model01.pdb
+model02.pdb
+model03.pdb
+model04.pdb
+model05.pdb
+model06.pdb
+model07.pdb
+model08.pdb