From: David van der Spoel <spoel@xray.bmc.uu.se>
Date: Sat, 30 Jun 2012 13:18:31 +0000 (+0200)
Subject: Fixed bug in free energy calculation for Morse potentials
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=7264db9324c64936008c8978cab864a77bd6ac19;p=alexxy%2Fgromacs.git

Fixed bug in free energy calculation for Morse potentials

Introduced recently when FEP was added to the Morse potential.

Change-Id: I90edfd13835637c872af31f2c7abf900ce8a8e5f
---

diff --git a/src/gmxlib/bondfree.c b/src/gmxlib/bondfree.c
index 789702a9ca..0b1c6799d6 100644
--- a/src/gmxlib/bondfree.c
+++ b/src/gmxlib/bondfree.c
@@ -159,7 +159,7 @@ real morse_bonds(int nbonds,
     if (temp == one)
     {
         /* bonds are constrainted. This may _not_ include bond constraints if they are lambda dependent */
-        *dvdlambda = cbB-cbA;
+        *dvdlambda += cbB-cbA;
         continue;
     }