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numerical gradient delta 10e-4
[unres.git]
/
source
/
unres
/
src_MD
/
unres.F
diff --git
a/source/unres/src_MD/unres.F
b/source/unres/src_MD/unres.F
index
a63047f
..
722a3aa
100644
(file)
--- a/
source/unres/src_MD/unres.F
+++ b/
source/unres/src_MD/unres.F
@@
-248,6
+248,7
@@
crc overlap test
time1=tcpu()
#endif
call minim_dc(etot,iretcode,nfun)
+ if(iretcode.eq.8) call check_ecartint
else
if (indpdb.ne.0) then
call bond_regular