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

Refs #879.

Change-Id: I1c45b5a4b4c97feff222dccbbbb884e0153ad0c5

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",

diff --git a/src/kernel/md.c b/src/kernel/md.c
index 7091591483648a50ec4bc5882dc721f4c424f520..6b864b7a9e7106f8a4b652e928570b033298c084 100644 (file)
--- a/src/kernel/md.c
+++ b/src/kernel/md.c
@@ -348,6 +348,18 @@ double do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[],
                                   (DOMAINDECOMP(cr) && !MASTER(cr))) ?
                                  NULL : state_global->x);
 
+    if (shellfc && ir->eI == eiNM)
+    {
+        /* Currently shells don't work with Normal Modes */
+        gmx_fatal(FARGS, "Normal Mode analysis is not supported with shells.\nIf you'd like to help with adding support, we have an open discussion at http://redmine.gromacs.org/issues/879\n");
+    }
+
+    if (vsite && ir->eI == eiNM)
+    {
+        /* Currently virtual sites don't work with Normal Modes */
+        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 (DEFORM(*ir))
     {
 #ifdef GMX_THREAD_MPI