remove molecule template index bug in fix gcmc

2015-11-10 19:03:46 -05:00
parent dfb07704c2
commit b3aec4ebd8
1 changed files with 2 additions and 2 deletions
--- a/src/MC/fix_gcmc.cpp
+++ b/src/MC/fix_gcmc.cpp
@ -253,8 +253,8 @@ void FixGCMC::options(int narg, char **arg)
        error->warning(FLERR,"Molecule template for "
                       "fix gcmc has multiple molecules");
      mode = MOLECULE;
-      onemols = &atom->molecules[imol];
-      nmol = onemols[0]->nset;
+      onemols = atom->molecules;
+      nmol = onemols[imol]->nset;
      iarg += 2;
    } else if (strcmp(arg[iarg],"region") == 0) {
      if (iarg+2 > narg) error->all(FLERR,"Illegal fix gcmc command");