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adding in cmake UNRES_MD_FF = 4P for wham and cluster
[unres.git]
/
source
/
unres
/
src_MD
/
contact.f
diff --git
a/source/unres/src_MD/contact.f
b/source/unres/src_MD/contact.f
index
24b11d6
..
a244d86
100644
(file)
--- a/
source/unres/src_MD/contact.f
+++ b/
source/unres/src_MD/contact.f
@@
-12,9
+12,9
@@
ncont=0
kkk=3
do i=nnt+kkk,nct
- iti=iabs(itype(i))
+ iti=itype(i)
do j=nnt,i-kkk
- itj=iabs(itype(j))
+ itj=itype(j)
if (ipot.ne.4) then
c rcomp=sigmaii(iti,itj)+1.0D0
rcomp=facont*sigmaii(iti,itj)