Adam's update from okeanos

[unres.git] / source / unres / src-HCD-5D / elecont.f

diff --git a/source/unres/src-HCD-5D/elecont.f b/source/unres/src-HCD-5D/elecont.f
index 00ce016..690fd44 100644 (file)
--- a/source/unres/src-HCD-5D/elecont.f
+++ b/source/unres/src-HCD-5D/elecont.f
@@ -62,6 +62,7 @@ c        write (iout,*) "i",xmedi,ymedi,zmedi
           if (zmedi.lt.0) zmedi=zmedi+boxzsize
 c        write (iout,*) "i",xmedi,ymedi,zmedi
         do 4 j=i+2,nct-1
+c          write (iout,*) "i",i," j",j
           if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1) goto 4
           ind=ind+1
           iteli=itel(i)
@@ -121,8 +122,6 @@ c     &      dist_temp," dist_init",dist_init
           zj=zj_safe-zmedi
        endif
           rij=xj*xj+yj*yj+zj*zj
-            sss=sscale(sqrt(rij))
-            sssgrad=sscagrad(sqrt(rij))
           rrmij=1.0/(xj*xj+yj*yj+zj*zj)
           rmij=sqrt(rrmij)
           r3ij=rrmij*rmij
@@ -148,7 +147,6 @@ c     &      dist_temp," dist_init",dist_init
             econt(ncont)=eesij
           endif
           ees=ees+eesij
-          evdw=evdw+evdwij*sss
 c          write (iout,*) "i"," j",j," rij",dsqrt(rij)," eesij",eesij
     4   continue
     1 continue