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(parent: 572878f) | patch
Removing Zn and Ar non-OPLS atom types
authorRoland Schulz <roland@utk.edu>
Sat, 10 Nov 2012 19:25:26 +0000 (14:25 -0500)
committerRoland Schulz <roland@utk.edu>
Fri, 16 Nov 2012 22:59:12 +0000 (17:59 -0500)
commit6d577e176fb36b36fc4aaaec63eda26cc52ca117
tree0772c3c8219bb10de6bcf13a492c9073a38cbbectree | snapshot
parent572878fb7e24dda352f5c9d347ad58cb580ae677commit | diff
Removing Zn and Ar non-OPLS atom types

Some parameters were clearly wrong and the source of them was
not documented. They can be added back in but then the source
needs to be documented.

Add source for Fe2+.

Leaving Cu2+, Fe2+ and SI given their source is documented.

Fixes #957

Change-Id: I82a5b7ae4a54ab2aeb5690cea6256146a9819250
share/top/oplsaa.ff/aminoacids.rtp diff | blob | history
share/top/oplsaa.ff/atomtypes.atp diff | blob | history
share/top/oplsaa.ff/ffnonbonded.itp diff | blob | history
share/top/oplsaa.ff/ions.itp diff | blob | history
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