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numerical gradient delta 10e-4
authorCezary Czaplewski <czarek@chem.univ.gda.pl>
Thu, 23 Feb 2017 05:31:50 +0000 (06:31 +0100)
committerCezary Czaplewski <czarek@chem.univ.gda.pl>
Thu, 23 Feb 2017 05:31:50 +0000 (06:31 +0100)
source/unres/energy.f90 patch | blob | history

diff --git a/source/unres/energy.f90 b/source/unres/energy.f90
index 7960906..2fdb065 100644 (file)
--- a/source/unres/energy.f90
+++ b/source/unres/energy.f90
@@ -10268,7 +10268,7 @@
 !      call intcartderiv
 !      call checkintcartgrad
       call zerograd
-      aincr=1.0D-5
+      aincr=1.0D-4
       write(iout,*) 'Calling CHECK_ECARTINT.'
       nf=0
       icall=0
UNRESPACK 4.x