From: Berk Hess <hess@kth.se>
Date: Mon, 9 Jun 2014 14:25:57 +0000 (+0200)
Subject: Fixed perturbed wall interactions
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=4dcd9bdc2ecd34b7d3d4239a0d96832bc7d458b7;p=alexxy%2Fgromacs.git

Fixed perturbed wall interactions

With free-energy calculations, the B-state wall force and potential
were set to zero.
Fixes #1501

Change-Id: Ib53073c19fee19979ade96455b6505001187a2fa
---

diff --git a/src/mdlib/wall.c b/src/mdlib/wall.c
index 3c0b904622..a9c2bec98f 100644
--- a/src/mdlib/wall.c
+++ b/src/mdlib/wall.c
@@ -162,7 +162,7 @@ real do_walls(t_inputrec *ir, t_forcerec *fr, matrix box, t_mdatoms *md,
             }
             else
             {
-                lamfac = 0;
+                lamfac = lambda;
                 type   = md->typeB;
             }
         }