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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 313 92

  2. openff-forcefields openff-forcefields Public

    Force fields produced by the Open Force Field Initiative

    Python 138 23

  3. openff-bespokefit openff-bespokefit Public

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

    Python 60 9

  4. openff-interchange openff-interchange Public

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

    Python 71 22

  5. openff-evaluator openff-evaluator Public

    A physical property evaluation toolkit from the Open Forcefield Consortium.

    Python 55 18

  6. openff-recharge openff-recharge Public

    An automated framework for generating optimized partial charges for molecules

    Python 32 4

Repositories

Showing 10 of 72 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 11 1 Updated Oct 30, 2024
  • 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 22 73 (5 issues need help) 7 Updated Oct 30, 2024
  • qca-dataset-submission Public

    Data generation and submission scripts for the QCArchive ecosystem.

    openforcefield/qca-dataset-submission’s past year of commit activity
    Jupyter Notebook 32 6 61 3 Updated Oct 30, 2024
  • status Public

    Assorted maintenance tools within the Open Force Field software stack

    openforcefield/status’s past year of commit activity
    Shell 8 MIT 3 5 5 Updated Oct 29, 2024
  • openff-qcsubmit Public

    Automated tools for submitting molecules to QCFractal

    openforcefield/openff-qcsubmit’s past year of commit activity
    Python 26 MIT 4 33 6 Updated Oct 30, 2024
  • 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 8 MIT 7 1 2 Updated Oct 29, 2024
  • openff-bespokefit Public

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

    openforcefield/openff-bespokefit’s past year of commit activity
    Python 60 MIT 9 46 (1 issue needs help) 7 Updated Oct 29, 2024
  • yammbs Public

    Internal tool for benchmarking force fields

    openforcefield/yammbs’s past year of commit activity
    Jupyter Notebook 3 MIT 1 5 1 Updated Oct 29, 2024
  • 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 313 MIT 92 227 (1 issue needs help) 17 Updated Oct 29, 2024
  • 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 2 2 4 Updated Oct 28, 2024
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