X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2FssMD.F;h=de0abb02aef4710c39d6c8086c670505ae800071;hb=fc793be08179e4791e4fbc013a358a31c4448064;hp=dceec729e701daaba71f3e311afe677bd3b6233e;hpb=49b4d93d38312bdd6e5e9c6bb845431396c9b0f5;p=unres.git

diff --git a/source/unres/src_MD-M/ssMD.F b/source/unres/src_MD-M/ssMD.F
index dceec72..de0abb0 100644
--- a/source/unres/src_MD-M/ssMD.F
+++ b/source/unres/src_MD-M/ssMD.F
@@ -2012,11 +2012,23 @@ C The first case the ith atom is the center
 C Energy function is E=d/(a*(x-y)**2+b*(x+y)**2+c) where x is first
 C distance y is second distance the a,b,c,d are parameters derived for
 C this problem d parameter was set as a penalty currenlty set to 1.
+      if ((iabs(j-i).eq.1).or.(iabs(i-k).eq.1)) then
+      eij1=0.0d0
+      else
       eij1=dtriss/(atriss*(rij-rik)**2+btriss*(rij+rik)**2+ctriss)
+      endif
 C second case jth atom is center
+      if ((iabs(j-i).eq.1).or.(iabs(j-k).eq.1)) then
+      eij2=0.0d0
+      else
       eij2=dtriss/(atriss*(rij-rjk)**2+btriss*(rij+rjk)**2+ctriss)
+      endif
 C the third case kth atom is the center
+      if ((iabs(i-k).eq.1).or.(iabs(j-k).eq.1)) then
+      eij3=0.0d0
+      else
       eij3=dtriss/(atriss*(rik-rjk)**2+btriss*(rik+rjk)**2+ctriss)
+      endif
 C      eij2=0.0
 C      eij3=0.0
 C      eij1=0.0