Merge branch release-5-1 into release-2016

[alexxy/gromacs.git] / src / gromacs / mdlib / minimize.cpp

diff --git a/src/gromacs/mdlib/minimize.cpp b/src/gromacs/mdlib/minimize.cpp
index 2d5290d4b9502a9d1f900089717a5b1578c490ed..dd00b95f1beee1b82c5140610a0a21e017c4cabd 100644 (file)
--- a/src/gromacs/mdlib/minimize.cpp
+++ b/src/gromacs/mdlib/minimize.cpp
@@ -3,7 +3,7 @@
  *
  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  * Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013,2014,2015,2016, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2016,2017, by the GROMACS development team, led by
  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
  * and including many others, as listed in the AUTHORS file in the
  * top-level source directory and at http://www.gromacs.org.
@@ -413,7 +413,6 @@ void init_em(FILE *fplog, const char *title,
         }
 
         atoms2md(top_global, ir, 0, NULL, top_global->natoms, mdatoms);
-        update_mdatoms(mdatoms, state_global->lambda[efptFEP]);
 
         if (vsite)
         {
@@ -421,6 +420,8 @@ void init_em(FILE *fplog, const char *title,
         }
     }
 
+    update_mdatoms(mdatoms, state_global->lambda[efptMASS]);
+
     if (constr)
     {
         if (ir->eConstrAlg == econtSHAKE &&