biod.pnpi.spb.ru
/
alexxy
/
gromacs.git
/ commitdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
| commitdiff |
tree
raw
|
patch
| inline |
side by side
(parent:
4d6ead7
)
Removed dihedrals from GLY .rtp entry.
author
Justin Lemkul
<jalemkul@vt.edu>
Thu, 15 Oct 2015 11:40:40 +0000
(07:40 -0400)
committer
Gerrit Code Review
<gerrit@gerrit.gromacs.org>
Sun, 18 Oct 2015 17:39:59 +0000
(19:39 +0200)
This is the only FF file that uses these dihedrals for GLY,
which prevent the generation of a topology involving GLY-PRO
because of the assumption that +H exists. Removing all explicit
[dihedrals] to conform to the same format as all other AMBER FF.
Change-Id: Iccce7d7d8351390ebea717f161e17a4179e15077
share/top/amber03.ff/aminoacids.rtp
patch
|
blob
|
history
diff --git
a/share/top/amber03.ff/aminoacids.rtp
b/share/top/amber03.ff/aminoacids.rtp
index da49d9b10fd7baa1632787447822d42559729ce2..0c36f000cc12d8e323be7f338f88c38d8b9f4406 100644
(file)
--- a/
share/top/amber03.ff/aminoacids.rtp
+++ b/
share/top/amber03.ff/aminoacids.rtp
@@
-213,16
+213,6
@@
CA C
C O
-C N
- [ dihedrals ]
- CA C +N +H
- O C +N +H
- -C N CA C
- CA C +N +CA
- O C +N +CA
- -C N CA HA1
- -C N CA HA2
- HA1 CA C +N
- HA2 CA C +N
[ impropers ]
-C CA N H
CA +N C O