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Zmiana 21 na ntyp1 w unres SRC_MD oraz SRC_MD-M
[unres.git]
/
source
/
unres
/
src_MD-M
/
elecont.f
diff --git
a/source/unres/src_MD-M/elecont.f
b/source/unres/src_MD-M/elecont.f
index
634e908
..
a962630
100644
(file)
--- a/
source/unres/src_MD-M/elecont.f
+++ b/
source/unres/src_MD-M/elecont.f
@@
-42,7
+42,7
@@
c data epp / 0.3045d0, 0.3649d0, 0.3649d0, 0.5743d0/
ees=0.0
evdw=0.0
do 1 i=nnt,nct-2
ees=0.0
evdw=0.0
do 1 i=nnt,nct-2
- if (itype(i).eq.21 .or. itype(i+1).eq.21) goto 1
+ if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) goto 1
xi=c(1,i)
yi=c(2,i)
zi=c(3,i)
xi=c(1,i)
yi=c(2,i)
zi=c(3,i)
@@
-53,7
+53,7
@@
c data epp / 0.3045d0, 0.3649d0, 0.3649d0, 0.5743d0/
ymedi=yi+0.5*dyi
zmedi=zi+0.5*dzi
do 4 j=i+2,nct-1
ymedi=yi+0.5*dyi
zmedi=zi+0.5*dzi
do 4 j=i+2,nct-1
- if (itype(j).eq.21 .or. itype(j+1).eq.21) goto 4
+ if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1) goto 4
ind=ind+1
iteli=itel(i)
itelj=itel(j)
ind=ind+1
iteli=itel(i)
itelj=itel(j)