Normal modes don't work currently with virtual sites or shells.

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

diff --git a/src/kernel/grompp.c b/src/kernel/grompp.c
index 70c2041b7b0f77a8cf2e7e253ecd08344da81790..2831a3dbb5e261729da3cabaaefff5c3c2dc20b5 100644 (file)
--- a/src/kernel/grompp.c
+++ b/src/kernel/grompp.c
@@ -1547,6 +1547,11 @@ int cmain (int argc, char *argv[])
         }
     }
 
+    if (nvsite && ir->eI == eiNM)
+    {
+        gmx_fatal(FARGS, "Normal Mode analysis is not supported with virtual sites.\nIf you'd like to help with adding support, we have an open discussion at http://redmine.gromacs.org/issues/879\n");
+    }
+
     if (ir->cutoff_scheme == ecutsVERLET)
     {
         fprintf(stderr, "Removing all charge groups because cutoff-scheme=%s\n",