From: Adam Sieradzan <adasko@piasek4.chem.univ.gda.pl>
Date: Mon, 6 Jul 2015 09:21:26 +0000 (+0200)
Subject: Merge branch 'multichain' of mmka:unres into multichain
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=ad2687da4ea0c0ddde6c400a60c4817a689b3dff

Merge branch 'multichain' of mmka:unres into multichain
---

ad2687da4ea0c0ddde6c400a60c4817a689b3dff
diff --cc source/unres/src_MD-M/energy_p_new_barrier.F
index d4465f6,a5d1e86..439fb81
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@@ -3064,15 -3064,14 +3064,18 @@@
  C 14/01/2014 TURN3,TUNR4 does no go under periodic boundry condition
        do i=iturn3_start,iturn3_end
          if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
 +C changes suggested by Ana to avoid out of bounds
 +     & .or.((i+4).gt.nres)
 +     & .or.((i-1).le.0)
 +C end of changes by Ana
       &  .or. itype(i+2).eq.ntyp1
-      &  .or. itype(i+3).eq.ntyp1
-      &  .or. itype(i-1).eq.ntyp1
-      &  .or. itype(i+4).eq.ntyp1
-      &  ) cycle
+      &  .or. itype(i+3).eq.ntyp1) cycle
+         if(i.gt.1)then
+           if(itype(i-1).eq.ntyp1)cycle
+         end if
+         if(i.LT.nres-3)then
+           if (itype(i+4).eq.ntyp1) cycle
+         end if
          dxi=dc(1,i)
          dyi=dc(2,i)
          dzi=dc(3,i)