Fixed perturbed wall interactions
authorBerk Hess <hess@kth.se>
Mon, 9 Jun 2014 14:25:57 +0000 (16:25 +0200)
committerGerrit Code Review <gerrit@gerrit.gromacs.org>
Thu, 12 Jun 2014 13:44:56 +0000 (15:44 +0200)
With free-energy calculations, the B-state wall force and potential
were set to zero.
Fixes #1501

Change-Id: Ib53073c19fee19979ade96455b6505001187a2fa

src/mdlib/wall.c

index 3c0b904622393ff0554c014dd764c84f09ced18a..a9c2bec98fb8b8dcb8017e369ef680622ab8f6ea 100644 (file)
@@ -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;
             }
         }