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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 323 93

  2. openff-forcefields openff-forcefields Public

    Force fields produced by the Open Force Field Initiative

    Python 141 24

  3. openff-bespokefit openff-bespokefit Public

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

    Python 62 9

  4. openff-interchange openff-interchange Public

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

    Python 71 23

  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 32 4

Repositories

Showing 10 of 76 repositories
  • openff-nagl Public

    OpenFF NAGL

    openforcefield/openff-nagl’s past year of commit activity
    Python 14 MIT 2 9 5 Updated Jan 15, 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 71 MIT 23 78 (6 issues need help) 11 Updated Jan 15, 2025
  • 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

    openforcefield/openff-toolkit’s past year of commit activity
    Python 323 MIT 93 225 (1 issue needs help) 7 Updated Jan 15, 2025
  • openff-evaluator Public

    A physical property evaluation toolkit from the Open Forcefield Consortium.

    openforcefield/openff-evaluator’s past year of commit activity
    Python 56 MIT 18 28 (1 issue needs help) 9 Updated Jan 15, 2025
  • 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 6 Updated Jan 15, 2025
  • openff-units Public

    A common units module for the OpenFF software stack

    openforcefield/openff-units’s past year of commit activity
    Python 8 MIT 2 3 4 Updated Jan 14, 2025
  • interchange-regression-testing Public

    Regression testing Interchange's OpenMM export against the OpenFF Toolkit

    openforcefield/interchange-regression-testing’s past year of commit activity
    Python 0 MIT 1 2 0 Updated Jan 14, 2025
  • yammbs Public

    Internal tool for benchmarking force fields

    openforcefield/yammbs’s past year of commit activity
    Jupyter Notebook 3 MIT 1 3 0 Updated Jan 14, 2025
  • openff-pablo Public

    New, independent implementation of `Topology.from_pdb`

    openforcefield/openff-pablo’s past year of commit activity
    Python 0 MIT 0 7 0 Updated Jan 14, 2025
  • 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 0 MIT 1 3 7 Updated Jan 13, 2025
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