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Added TIP4P back into CHARMM27
author
Mark Abraham
<mark.j.abraham@gmail.com>
Tue, 31 Jul 2012 01:05:19 +0000
(11:05 +1000)
committer
Mark Abraham
<mark.j.abraham@gmail.com>
Fri, 10 Aug 2012 01:27:58 +0000
(11:27 +1000)
I think Par erroneously removed this in
73b6d636a
Change-Id: Ie9f64636b1b28030ec86248649acad343b7c9a76
share/top/charmm27.ff/aminoacids.rtp
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diff --git
a/share/top/charmm27.ff/aminoacids.rtp
b/share/top/charmm27.ff/aminoacids.rtp
index 0b9978f21eec8d3910ed581913da9b1b500914d5..f3e84ae860bc4e5286a762ad06c5dd5d23de5b73 100644
(file)
--- a/
share/top/charmm27.ff/aminoacids.rtp
+++ b/
share/top/charmm27.ff/aminoacids.rtp
@@
-1645,6
+1645,17
@@
OH2 H1
OH2 H2
+[ HO4 ]
+; TIP4P
+ [ atoms ]
+ OW OWT4 0.00 0
+ HW1 HWT4 0.52 0
+ HW2 HWT4 0.52 0
+ MW MWT4 -1.04 0
+ [ bonds ]
+ OW HW1
+ OW HW2
+
[ SOD ]
[ atoms ]
SOD SOD 1.00 0