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fixed case of opls atom types in share/top/ions.itp to make old opls topologies work...
author
Berk Hess
<hess@csbl10.(none)>
Sat, 25 Sep 2010 07:37:42 +0000
(09:37 +0200)
committer
Berk Hess
<hess@csbl10.(none)>
Sat, 25 Sep 2010 07:37:42 +0000
(09:37 +0200)
share/top/ions.itp
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diff --git
a/share/top/ions.itp
b/share/top/ions.itp
index a0939261188ae5483b4017c814f8c322a3069197..48c3d7af658f24e22601e3def9fd2116c57b62ca 100644
(file)
--- a/
share/top/ions.itp
+++ b/
share/top/ions.itp
@@
-84,7
+84,7
@@
CU2+ 1
[ atoms ]
; id at type res nr residu name at name cg nr charge mass
-1 C
U
2+ 1 CU2+ CU 1 2 63.54600
+1 C
u
2+ 1 CU2+ CU 1 2 63.54600
[ moleculetype ]
; molname nrexcl
@@
-92,7
+92,7
@@
ZN2+ 1
[ atoms ]
; id at type res nr residu name at name cg nr charge mass
-1 Z
N
2+ 1 ZN2+ ZN 1 2 65.37000
+1 Z
n
2+ 1 ZN2+ ZN 1 2 65.37000
[ moleculetype ]
; molname nrexcl