X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=ctest%2Fprota_CHECKGRAD.inp;fp=ctest%2Fprota_CHECKGRAD.inp;h=bf5813ea801f4f9fb7b6280a664d18b351b86403;hb=baecb27de7f3b2c9a36cbac61b0b39139db83a5b;hp=0000000000000000000000000000000000000000;hpb=bc48e3463d2f03b57fcb540336e28a061f60d9ac;p=unres4.git

diff --git a/ctest/prota_CHECKGRAD.inp b/ctest/prota_CHECKGRAD.inp
new file mode 100644
index 0000000..bf5813e
--- /dev/null
+++ b/ctest/prota_CHECKGRAD.inp
@@ -0,0 +1,12 @@
+Test of cartesian gradient - 1bdd - pdbstart unres_pdb
+SEED=-3059743 pdbstart pdbref refstr rescale_mode=2 unres_pdb checkgrad cart
+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
+prota_unres.pdb
+ 0
+ 0
+0 0 0 0
+300.0