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@openforcefield

Open Force Field Initiative

An open source, open science, and open data approach to better force fields
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 196 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

Showing 10 of 99 repositories
  • rosemary-3.0.0-paper Public

    Manuscript describing the development and benchmarking of OpenFF 3.0.0 Rosemary

    openforcefield/rosemary-3.0.0-paper's past year of commit activity
    BibTeX Style 0 0 0 0 Updated Nov 13, 2026
  • openff-units Public

    A common units module for the OpenFF software stack

    openforcefield/openff-units's past year of commit activity
    Python 10 MIT 4 8 4 Updated Nov 12, 2026
  • tyff Public

    Distributed simulation

    openforcefield/tyff's past year of commit activity
    Python 2 MIT 1 54 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`

    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
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