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 (file)
--- 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 (file)
--- 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    &