Merge release-4-6 into master

[alexxy/gromacs.git] / src / programs / grompp / grompp.c

diff --git a/src/programs/grompp/grompp.c b/src/programs/grompp/grompp.c
index 963f09f6318ebdf5d0f313f8a2b6ff4d8ea2ba3e..54da13f97cb8effe00679f1509b73b3a8328108a 100644 (file)
--- a/src/programs/grompp/grompp.c
+++ b/src/programs/grompp/grompp.c
@@ -1393,6 +1393,10 @@ int main (int argc, char *argv[])
     }
   }
 
+  if ( EI_SD (ir->eI) &&  ir->etc != etcNO ) {
+      warning_note(wi,"Temperature coupling is ignored with SD integrators.");
+  }
+
   /* If we are doing QM/MM, check that we got the atom numbers */
   have_atomnumber = TRUE;
   for (i=0; i<get_atomtype_ntypes(atype); i++) {