Merge branch release-5-1 into release-2016

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

diff --git a/src/gromacs/mdlib/forcerec.cpp b/src/gromacs/mdlib/forcerec.cpp
index 6b5a102f83a2f9adc68960e8b672e1c253384ca1..7c3a56e8133fb23a1148c1f2fdbb186376bf84e2 100644 (file)
--- a/src/gromacs/mdlib/forcerec.cpp
+++ b/src/gromacs/mdlib/forcerec.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.
@@ -2056,9 +2056,10 @@ init_interaction_const(FILE                       *fp,
     ic->epsfac           = fr->epsfac;
     ic->ewaldcoeff_q     = fr->ewaldcoeff_q;
 
-    if (fr->coulomb_modifier == eintmodPOTSHIFT)
+    if (EEL_PME_EWALD(ic->eeltype) && ic->coulomb_modifier == eintmodPOTSHIFT)
     {
-        ic->sh_ewald = std::erfc(ic->ewaldcoeff_q*ic->rcoulomb);
+        GMX_RELEASE_ASSERT(ic->rcoulomb != 0, "Cutoff radius cannot be zero");
+        ic->sh_ewald = std::erfc(ic->ewaldcoeff_q*ic->rcoulomb) / ic->rcoulomb;
     }
     else
     {