From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Fri, 9 Nov 2012 09:15:36 +0000 (+0100)
Subject: Merge branch 'devel' of mmka:unres into czarek
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=4b4feff6a9618af7421db23c79e33d5be3470917;p=unres.git

Merge branch 'devel' of mmka:unres into czarek

Conflicts:
	bin/unres/MD/unres_ifort_MPICH_GAB.exe
	bin/unres/MD/unres_ifort_single_GAB.exe
	source/unres/src_MD/parmread.F
---

4b4feff6a9618af7421db23c79e33d5be3470917
diff --cc source/unres/src_MD/energy_p_new_barrier.F
index 2fe5fdb,981a461..3001a22
--- a/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@@ -4418,9 -4407,8 +4418,9 @@@ c      dscj_inv=dsc_inv(itypj
        deltat12=om2-om1+2.0d0
        cosphi=om12-om1*om2
        eij=akcm*deltad*deltad+akth*(deltat1*deltat1+deltat2*deltat2)
-      &  +akct*deltad*deltat12
+      &  +akct*deltad*deltat12+ebr
       &  +v1ss*cosphi+v2ss*cosphi*cosphi+v3ss*cosphi*cosphi*cosphi
 +     &  +ss_depth
  c      write(iout,*) i,j,"rij",rij,"d0cm",d0cm," akcm",akcm," akth",akth,
  c     &  " akct",akct," deltad",deltad," deltat",deltat1,deltat2,
  c     &  " deltat12",deltat12," eij",eij