Merge branch 'release-4-6' into master

[alexxy/gromacs.git] / src / gromacs / mdlib / force.c

diff --git a/src/gromacs/mdlib/force.c b/src/gromacs/mdlib/force.c
index 278c8de8f388246eed1a626ea9393b764ceee60a..7f0ae3ba2ff09b38517b55d3be9d36e860298feb 100644 (file)
--- a/src/gromacs/mdlib/force.c
+++ b/src/gromacs/mdlib/force.c
@@ -851,7 +851,14 @@ void sum_dhdl(gmx_enerdata_t *enerd, real *lambda, t_lambda *fepvals)
      * which is a very good approximation (except for exotic settings).
      * (investigate how to overcome this post 4.6 - MRS)
      */
-    enerd->term[F_DVDL_BONDED] += enerd->term[F_DVDL_CONSTR];
+    if (fepvals->separate_dvdl[efptBONDED])
+    {
+        enerd->term[F_DVDL_BONDED] += enerd->term[F_DVDL_CONSTR];
+    }
+    else
+    {
+        enerd->term[F_DVDL] += enerd->term[F_DVDL_CONSTR];
+    }
     enerd->term[F_DVDL_CONSTR] = 0;
 
     for (i = 0; i < fepvals->n_lambda; i++)