UNRES-Dock ctest

[unres.git] / ctest / dock / 2WFU_dock.inp

diff --git a/ctest/dock/2WFU_dock.inp b/ctest/dock/2WFU_dock.inp
new file mode 100644 (file)
index 0000000..9f01a03
--- /dev/null
+++ b/ctest/dock/2WFU_dock.inp
@@ -0,0 +1,28 @@
+2wfu UNRES-Dock test
+SEED=-77763650 pdbstart re one_letter BOXX=78.90                               &
+BOXY=78.90 BOXZ=78.90 CONSTR_HOMOL=8 pdbref
+        reset_vel=1000 nstep=200000 ntwe=1000 ntwx=1000 dt=0.2 lang=1          &
+scal_fric=0.02 preminim cart
+print_min_ini print_min_res print_min_stat maxfun=15000
+nrep=8 nstex=1000 tlist mlist sync nsyn=1000 traj1file  rest1file              &
+TRAJCACHE=200
+270 280 290 300 310 320 330 345
+1 1 1 1 1 1 1 1
+WSC=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                                        &
+CUTOFF=7.00000 WCORR4=0.00000
+plik1ter.pdb
+0
+0
+HOMOL_DIST=0.1    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