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@openforcefield

Open Force Field Initiative

An open source, open science, and open data approach to better force fields
README.md

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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 327 95

  2. openff-forcefields openff-forcefields Public

    Force fields produced by the Open Force Field Initiative

    Python 146 24

  3. openff-bespokefit openff-bespokefit Public

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

    Python 64 9

  4. openff-interchange openff-interchange Public

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

    Python 72 24

  5. openff-evaluator openff-evaluator Public

    A physical property evaluation toolkit from the Open Forcefield Consortium.

    Python 56 18

  6. openff-recharge openff-recharge Public

    An automated framework for generating optimized partial charges for molecules

    Python 33 4

Repositories

Showing 10 of 78 repositories
  • openff-docs Public

    Documentation for the Open Force Field ecosystem

    openforcefield/openff-docs’s past year of commit activity
    Jupyter Notebook 0 MIT 2 17 7 Updated Feb 22, 2025
  • anything-goes Public

    A repo for anything users/developers find interesting and want to share

    openforcefield/anything-goes’s past year of commit activity
    Jupyter Notebook 7 MIT 2 1 0 Updated Feb 21, 2025
  • 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 72 MIT 24 78 (7 issues need help) 6 Updated Feb 21, 2025
  • yammbs Public

    Internal tool for benchmarking force fields

    openforcefield/yammbs’s past year of commit activity
    Jupyter Notebook 4 MIT 1 3 1 Updated Feb 21, 2025
  • protein-param-fit Public
    openforcefield/protein-param-fit’s past year of commit activity
    Python 1 MIT 2 0 1 Updated Feb 21, 2025
  • openff-utilities Public

    A collection of miscellaneous utility functions used throughout the OpenFF stack

    openforcefield/openff-utilities’s past year of commit activity
    Python 0 MIT 3 1 1 Updated Feb 21, 2025
  • openff-nagl Public

    OpenFF NAGL

    openforcefield/openff-nagl’s past year of commit activity
    Python 16 MIT 3 12 3 Updated Feb 19, 2025
  • ptm_prototype Public
    openforcefield/ptm_prototype’s past year of commit activity
    Jupyter Notebook 2 MIT 0 0 0 Updated Feb 19, 2025
  • openff-pablo Public

    New, independent implementation of `Topology.from_pdb`

    openforcefield/openff-pablo’s past year of commit activity
    Python 2 MIT 0 25 8 Updated Feb 19, 2025
  • status Public

    Assorted maintenance tools within the Open Force Field software stack

    openforcefield/status’s past year of commit activity
    Shell 8 MIT 3 6 0 Updated Feb 14, 2025
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