| commit | 01f25ad524b808ec62c5f4f6b9afeb012b75c042 | |
| author | Mark Abraham <mark.j.abraham@gmail.com> | |
| Mon, 5 Sep 2016 15:49:22 +0000 (5 17:49 +0200) | ||
| committer | Mark Abraham <mark.j.abraham@gmail.com> | |
| Wed, 7 Sep 2016 15:21:38 +0000 (7 17:21 +0200) | ||
| tree | 9579386588d842ec7aaf363b837b88db03de20aa | treesnapshot (tar.gz zip) |
| parent | 507f700538a1c596b54c2a27697f06f12645e40f | commitdiff |
Removed HIS1 from oplsaa and charmm definitions
HIS1 is intended for linking with heme, which oplsaa doesn't
define. charmm converts HIS1 to HSD in its .r2b.
This makes the recent fix for oplsaa HISD "consistent" with HIS1.
Fixes #2047
Refs #2049
Change-Id: Ibc0463c779e76689dc7ef65e48aedc716de9e032
HIS1 is intended for linking with heme, which oplsaa doesn't
define. charmm converts HIS1 to HSD in its .r2b.
This makes the recent fix for oplsaa HISD "consistent" with HIS1.
Fixes #2047
Refs #2049
Change-Id: Ibc0463c779e76689dc7ef65e48aedc716de9e032
| share/top/charmm27.ff/aminoacids.hdb | diffblobblamehistory | |
| share/top/oplsaa.ff/aminoacids.hdb | diffblobblamehistory | |
| share/top/oplsaa.ff/aminoacids.rtp | diffblobblamehistory |