Update CH bond parameter and README #83
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This isn't in a pull request, but I also set the master branch to be protected requiring at least one review before PRs can be merged. I didn't include administrators so we can override the requirement if the situation requires it. |
| Additionally, with ParmEd, it should be possible to convert parameterized OpenMM systems into other formats such as AMBER, CHARMM, or GROMACS, making this forcefield available in a variety of packages. | ||
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| **However**, some development/testing remains to be done on `smarty.forcefield` before this should be applied widely. |
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@davidlmobley I wasn't sure if we still wanted this disclaimer, I'm happy to put it back in with a link to the openforcefield issue tracker.
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I think we can remove.
README.md
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| This provides the first general-purpose implementation of a SMIRKS Native Open Force Field (SMIRNOFF) as implemented by | ||
| the [openforcefield](https://github.com/openforcefield/openforcefield) toolkit and its | ||
| its ForceField class for parameterizing small molecules for OpenMM. | ||
| Details about this new format are documented in our recent preprint ([doi:10.1101/286542](https://doi.org/10.1101/286542)). |
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The paper is out; do you mind updating to give the reference/link to the paper?
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@davidlmobley I had intentionally used the rxiv since anyone can download it. I'll update with the JCTC link, but I thought I would comment for the record.
| Additionally, with ParmEd, it should be possible to convert parameterized OpenMM systems into other formats such as AMBER, CHARMM, or GROMACS, making this forcefield available in a variety of packages. | ||
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| **However**, some development/testing remains to be done on `smarty.forcefield` before this should be applied widely. |
There was a problem hiding this comment.
I think we can remove.
… openforcefield.org
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@davidlmobley I updated the README, per your review, could you double check and merge? |
This PR fixes the sp carbon-hydrogen bond parameter discussed in issue #81.
I also updated the README per issue #82 including updating the zendo badge to link to version 1.0.7.