X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Felecont.f;h=a962630aedda87c6143d5cbca2082ec0c9def691;hb=3dbe5ceeea4b858bc25fa1469237e697c0bf293f;hp=634e908ded14542d447e85f6dda688d2e3b918a8;hpb=f53d2f56ffdf788a1429ecd19bfb5f3de055204d;p=unres.git diff --git a/source/unres/src_MD-M/elecont.f b/source/unres/src_MD-M/elecont.f index 634e908..a962630 100644 --- 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 - 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) @@ -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 - 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)