From fc793be08179e4791e4fbc013a358a31c4448064 Mon Sep 17 00:00:00 2001 From: Adam Sieradzan Date: Wed, 21 Oct 2015 18:49:04 +0200 Subject: [PATCH] trial for X-Cys-Cys-X sequences --- source/unres/src_MD-M/ssMD.F | 12 ++++++++++++ 1 file changed, 12 insertions(+) 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 -- 1.7.9.5