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