From 6ed9a836d50ab86ecfe618f1cd804092d84690d3 Mon Sep 17 00:00:00 2001
From: David van der Spoel <spoel@anfinsen.bmc.uu.se>
Date: Tue, 2 Nov 2010 16:09:35 +0100
Subject: [PATCH] Fixed bug 608 by throwing a fatal error in grompp.

---
 src/kernel/grompp.c | 6 ++++--
 1 file changed, 4 insertions(+), 2 deletions(-)

diff --git a/src/kernel/grompp.c b/src/kernel/grompp.c
index bb70f76eab..29dd79e1ab 100644
--- a/src/kernel/grompp.c
+++ b/src/kernel/grompp.c
@@ -169,8 +169,10 @@ static void check_cg_sizes(const char *topfn,t_block *cgs,warninp_t wi)
     {
         maxsize = max(maxsize,cgs->index[cg+1]-cgs->index[cg]);
     }
- 
-    if (maxsize > 10)
+    
+    if (maxsize > 32)
+        gmx_fatal(FARGS,"The largst charge group contains %d atoms. The maximum is 32.",maxsize);
+    else if (maxsize > 10)
     {
         set_warning_line(wi,topfn,-1);
         sprintf(warn_buf,
-- 
2.11.4.GIT