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GeezerVison is showing github.com — Open Force Field Initiative

README.md

To get started using OpenFF tools and force fields, go to https://docs.openforcefield.org

For information on our force field releases, go to https://openforcefield.org/force-fields/force-fields/

For information about the Open Force Field Consortium and Initiative, see https://openforcefield.org

For guidance on how to cite our software and force fields, see https://openforcefield.org/science/how-to-cite/

For general questions and high-level discussions, please chime in at https://github.com/orgs/openforcefield/discussions

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  1. openff-toolkit openff-toolkit Public

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

    Python 418 110

  2. openff-forcefields openff-forcefields Public

    Force fields produced by the Open Force Field Initiative

    Python 195 29

  3. openff-bespokefit openff-bespokefit Public

    Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.

    Python 86 16

  4. openff-interchange openff-interchange Public

    A project (and object) for storing, manipulating, and converting molecular mechanics data.

    Python 97 32

  5. openff-evaluator openff-evaluator Public

    A physical property evaluation toolkit from the Open Forcefield Consortium.

    Python 61 22

  6. openff-recharge openff-recharge Public

    An automated framework for generating optimized partial charges for molecules

    Python 40 9

Repositories

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Showing 10 of 98 repositories
  • tyff Public

    Distributed simulation

    openforcefield/tyff's past year of commit activity
    Python 2 MIT 1 53 7 Updated Nov 12, 2026
  • openff-docs Public

    Documentation for the Open Force Field ecosystem

    openforcefield/openff-docs's past year of commit activity
    Jupyter Notebook 0 MIT 2 15 1 Updated Nov 12, 2026
  • proteinbenchmark Public

    Benchmarks for OpenFF protein force fields

    openforcefield/proteinbenchmark's past year of commit activity
    Python 11 MIT 4 0 2 Updated Nov 12, 2026
  • openff-pablo Public

    New implementation of `Topology.from_pdb`

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    openforcefield/openff-pablo's past year of commit activity
    Python 12 MIT 2 36 8 Updated Nov 11, 2026
  • openff-nagl Public

    OpenFF NAGL

    openforcefield/openff-nagl's past year of commit activity
    Python 24 MIT 9 23 5 Updated Nov 10, 2026
  • smirnoff-plugins Public

    Plugins to enable using custom functional forms in SMIRNOFF based force fields

    openforcefield/smirnoff-plugins's past year of commit activity
    Python 11 MIT 8 3 2 Updated Nov 10, 2026
  • openff-interchange Public

    A project (and object) for storing, manipulating, and converting molecular mechanics data.

    openforcefield/openff-interchange's past year of commit activity
    Python 97 MIT 32 101 (8 issues need help) 6 Updated Nov 10, 2026
  • yammbs Public

    Internal tool for benchmarking force fields

    openforcefield/yammbs's past year of commit activity
    Jupyter Notebook 8 MIT 3 28 7 Updated Nov 10, 2026
  • openff-packmol Public

    A Packmol wrapper using OpenFF objects

    openforcefield/openff-packmol's past year of commit activity
    Python 1 MIT 2 4 1 Updated Nov 9, 2026
  • yammbs-dataset-submission Public

    Input files and scripts for benchmarking OpenFF force fields with yammbs

    openforcefield/yammbs-dataset-submission's past year of commit activity
    Python 2 MIT 3 12 16 Updated Nov 9, 2026
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