trial for X-Cys-Cys-X sequences

diff --git a/source/unres/src_MD-M/ssMD.F b/source/unres/src_MD-M/ssMD.F
index dceec72..de0abb0 100644 (file)
--- 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