| commit | 245256081501fa96ebba90fc2c0e1548714ae44b | |
| author | David van der Spoel <spoel@xray.bmc.uu.se> | |
| Thu, 12 Oct 2017 07:06:44 +0000 (12 09:06 +0200) | ||
| committer | Mark Abraham <mark.j.abraham@gmail.com> | |
| Mon, 6 Nov 2017 18:11:51 +0000 (6 19:11 +0100) | ||
| tree | 69aa011c81c3623fd98aaf7e468cce6f0b1b1746 | treesnapshot (tar.gz zip) |
| parent | d1c1124d7bb08c2f9d99ad6f14cc2c2215c7653f | commitdiff |
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
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
| src/gromacs/gmxpreprocess/gen_vsite.cpp | diffblobblamehistory |