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openforcefield / smirnoff99Frosst

A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format
Creative Commons Attribution 4.0 International
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Add hydroxyl hydrogen radii, remove generics, update for 1.0.7 release #74

Closed davidlmobley closed 6 years ago

davidlmobley commented 6 years ago

Updates as per https://github.com/openforcefield/openforcefield/pull/101 ; most notably adding nonzero LJ parameters for hydroxyl hydrogens, as introduced in SMIRNOFF paper.

Also updates for 1.0.7 release, as we need a point release for this.

davidlmobley commented 6 years ago

Resolves #73 (in that that issue will now raise an exception) and #72 .