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wham with mpich2 (no aliasing) and new dimenstions
[unres.git]
/
source
/
unres
/
src_MD-M
/
kinetic_lesyng.f
diff --git
a/source/unres/src_MD-M/kinetic_lesyng.f
b/source/unres/src_MD-M/kinetic_lesyng.f
index
2a340c6
..
db959b3
100644
(file)
--- a/
source/unres/src_MD-M/kinetic_lesyng.f
+++ b/
source/unres/src_MD-M/kinetic_lesyng.f
@@
-81,7
+81,7
@@
c write(iout,*) 'KEr_p', KEr_p
c The rotational part of the side chain virtual bond
KEr_sc=0.0D0
do i=nnt,nct
c The rotational part of the side chain virtual bond
KEr_sc=0.0D0
do i=nnt,nct
- iti=itype(i)
+ iti=iabs(itype(i))
if (itype(i).ne.10) then
do j=1,3
incr(j)=d_t(j,nres+i)
if (itype(i).ne.10) then
do j=1,3
incr(j)=d_t(j,nres+i)