Merge release-4-6 into master

[alexxy/gromacs.git] / src / gromacs / mdlib / shellfc.c

diff --git a/src/gromacs/mdlib/shellfc.c b/src/gromacs/mdlib/shellfc.c
index 7a6a2b0a62f7e641481ffc450c194b85836bfc44..1a4e4b90bdb398989880a936631004a36bc8d9b3 100644 (file)
--- a/src/gromacs/mdlib/shellfc.c
+++ b/src/gromacs/mdlib/shellfc.c
@@ -229,6 +229,7 @@ static void predict_shells(FILE *fplog, rvec x[], rvec v[], real dt,
 }
 
 gmx_shellfc_t init_shell_flexcon(FILE *fplog,
+                                 gmx_bool bCutoffSchemeIsVerlet,
                                  gmx_mtop_t *mtop, int nflexcon,
                                  rvec *x)
 {
@@ -278,9 +279,15 @@ gmx_shellfc_t init_shell_flexcon(FILE *fplog,
 
     if (nshell == 0 && nflexcon == 0)
     {
+        /* We're not doing shells or flexible constraints */
         return NULL;
     }
 
+    if (bCutoffSchemeIsVerlet)
+    {
+        gmx_fatal(FARGS, "The shell code does not work with the Verlet cut-off scheme.\n");
+    }
+
     snew(shfc, 1);
     shfc->nflexcon = nflexcon;