From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Thu, 19 Mar 2020 22:01:07 +0000 (+0100)
Subject: ctest checkgrad delta=1.0e-4
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=18aba39863f13f07eab2382074bb1413d68f1888;p=unres.git

ctest checkgrad delta=1.0e-4
---

diff --git a/ctest/homology/Ts866_checkgrad_full.inp b/ctest/homology/Ts866_checkgrad_full.inp
index 59ba4b1..9915e98 100644
--- a/ctest/homology/Ts866_checkgrad_full.inp
+++ b/ctest/homology/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    &
diff --git a/ctest/prota_CHECKGRAD.inp b/ctest/prota_CHECKGRAD.inp
index bf5813e..f4fa7cf 100644
--- a/ctest/prota_CHECKGRAD.inp
+++ b/ctest/prota_CHECKGRAD.inp
@@ -1,5 +1,6 @@
 Test of cartesian gradient - 1bdd - pdbstart unres_pdb
-SEED=-3059743 pdbstart pdbref refstr rescale_mode=2 unres_pdb checkgrad cart
+SEED=-3059743 pdbstart pdbref refstr rescale_mode=2 unres_pdb checkgrad cart   &
+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    &