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Organizations

@MobleyLab

Pinned repositories

  1. openforcefield/smarty

    Chemical perception tree automated exploration tool.

    Python 12 6

  2. openforcefield/openforcefield

    The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

    Jupyter Notebook 43 6

  3. openforcefield/smirnoff99Frosst

    A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format

    Python 8 4

  4. MobleyLab/chemper

    Repository for Chemical Perception Sampling Tools

    Python 4 1

279 contributions in the last year

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Contribution activity

February 2019

Created a pull request in MobleyLab/chemper that received 1 comment

[WIP] makes protein SMIRNOFF

This PR will be open as a way to show my progress while I attempt to use chemper to convert ff14SB to the SMIRNOFF format. For now, there is just a…

+51 −0 1 comment

Created an issue in openforcefield/openforcefield that received 10 comments

Make all offxml files compatible

@ChayaSt attempted to run the example from the README and was running into a weird error, that initially I wasn't able to replicate, but then tried…

10 comments

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