Fixed check for water in gen_vsite.cpp

Pdb2gmx would break when generating virtual sites if water oxygens
were not named OW. Now checking for the atomnumber instead.

Fixes #2268

Change-Id: I326f683e4940ad02351dcbe0c00e266a82b203f6

diff --git a/src/gromacs/gmxpreprocess/gen_vsite.cpp b/src/gromacs/gmxpreprocess/gen_vsite.cpp
index ca209eb4e64c18a5b71d9c06cc50a930f12119f4..985a4f4fecd1d9eb036ef30acdd7a0feee8ff177 100644 (file)
--- a/src/gromacs/gmxpreprocess/gen_vsite.cpp
+++ b/src/gromacs/gmxpreprocess/gen_vsite.cpp
@@ -1806,9 +1806,8 @@ void do_vsites(int nrtp, t_restp rtp[], gpp_atomtype_t atype,
                 }
 
             }
-            else if ( /*(nrHatoms == 2) && (nrbonds == 2) && REMOVED this test
-                         DvdS 19-01-04 */
-                (gmx_strncasecmp(*at->atomname[Heavy], "OW", 2) == 0) )
+            else if ( (nrHatoms == 2) && (nrbonds == 2) &&
+                      (at->atom[Heavy].atomnumber == 8) )
             {
                 bAddVsiteParam = FALSE; /* this is water: skip these hydrogens */
                 if (bFirstWater)