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Merge pull request #17 from open-forcefield-group/mobley
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Update README.md to reflect latest changes
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davidlmobley committed Mar 6, 2017
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Expand Up @@ -56,9 +56,9 @@ Please see the smarty issue tracker for details.
- Version 1.0/[Version 1.0.1](http://dx.doi.org/10.5281/zenodo.154235) (equivalent): Initial release after hand curation by C. I. Bayly and C. C. Bannan. DOI [10.5281/zenodo.154235](http://dx.doi.org/10.5281/zenodo.154235)
- [Version 1.0.2](http://doi.org/10.5281/zenodo.154555): Fixes an out-of-order generic (bond `[#6X2:1]-[#6:2]`) as per [Issue 4](https://github.com/open-forcefield-group/smirff99Frosst/issues/4).
- [Version 1.0.3](http://dx.doi.org/10.5281/zenodo.161616): Bug fixes -- adding one omitted bond length, fixing four torsional smirks patterns, and adding one missing torsional term as detailed in [smarty issue 164](https://github.com/open-forcefield-group/smarty/pull/164)
- Version 1.0.4: Bug fixes -- #11: Fix the parm@Frosst-derived C-OS bond length so it does not also match (and thus override) C-OH, switching from SMIRKS of `[#6X3:1](=[#8X1])-[#8X2:2]` to `[#6X3:1](=[#8X1])-[#8X2H0:2]`, which avoids overriding `[#6X3:1]-[#8X2H1:2]`. And then add back in a generic which should have been present (#15, fixing a bug introduced by #11)

**Not yet in a version**:
- #11: Fix the parm@Frosst-derived C-OS bond length so it does not also match (and thus override) C-OH, switching from SMIRKS of `[#6X3:1](=[#8X1])-[#8X2:2]` to `[#6X3:1](=[#8X1])-[#8X2H0:2]`, which avoids overriding `[#6X3:1]-[#8X2H1:2]`.

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