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ctest checkgrad delta=1.0e-4 update
authorCezary Czaplewski <czarek@chem.univ.gda.pl>
Thu, 19 Mar 2020 22:29:18 +0000 (23:29 +0100)
committerCezary Czaplewski <czarek@chem.univ.gda.pl>
Thu, 19 Mar 2020 22:29:18 +0000 (23:29 +0100)
ctest/homology_mult/Ts866_checkgrad_full.inp patch | blob | history

diff --git a/ctest/homology_mult/Ts866_checkgrad_full.inp b/ctest/homology_mult/Ts866_checkgrad_full.inp
index 59ba4b1..9915e98 100644 (file)
--- a/ctest/homology_mult/Ts866_checkgrad_full.inp
+++ b/ctest/homology_mult/Ts866_checkgrad_full.inp
@@ -1,6 +1,6 @@
 Ts866 HREMD simulation
 SEED=-3059743 checkgrad cart rescale_mode=2 one_letter PDBSTART timlim=4200.0  &
-CONSTR_HOMOL=13 PDBREF REFSTR
+CONSTR_HOMOL=13 PDBREF REFSTR delta=1.0e-4
 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    &
UNRESPACK 3.x