cleaning and csa update

[unres.git] / ctest / homology_mult / Ts866_checkgrad_full.inp

diff --git a/ctest/homology_mult/Ts866_checkgrad_full.inp b/ctest/homology_mult/Ts866_checkgrad_full.inp
new file mode 100644 (file)
index 0000000..59ba4b1
--- /dev/null
+++ b/ctest/homology_mult/Ts866_checkgrad_full.inp
@@ -0,0 +1,28 @@
+Ts866 HREMD simulation
+SEED=-3059743 checkgrad cart rescale_mode=2 one_letter PDBSTART timlim=4200.0  &
+CONSTR_HOMOL=13 PDBREF REFSTR
+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                                        &
+CUTOFF=7.00000 WCORR4=0.00000
+./model01.pdb
+0
+0
+HOMOL_DIST=1.00 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
+./model09.pdb
+./model10.pdb
+./model11.pdb
+./model12.pdb
+./model13.pdb
+0 0 0 0 
+300.0