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)
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)