X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=ctest%2Fdfa%2Fremd_dfa.inp;fp=ctest%2Fdfa%2Fremd_dfa.inp;h=3c61a124e1b69f4aff0afe3895b966deaf011c2d;hb=ec9eedb90aac9b0b3ee40933249ec1f3b0fa616b;hp=0000000000000000000000000000000000000000;hpb=689595abb9634ddf02f9642b52a38b4773cea9cc;p=unres.git

diff --git a/ctest/dfa/remd_dfa.inp b/ctest/dfa/remd_dfa.inp
new file mode 100644
index 0000000..3c61a12
--- /dev/null
+++ b/ctest/dfa/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
+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 
+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
+WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954            &
+WSCLOC=0.10554 WTOR=1.34316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000        &
+WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000    &
+WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25                                        &
+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