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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 308 90

  2. openff-forcefields openff-forcefields Public

    Force fields produced by the Open Force Field Initiative

    Python 127 23

  3. openff-bespokefit openff-bespokefit Public

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

    Python 59 9

  4. openff-interchange openff-interchange Public

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

    Python 69 23

  5. openff-evaluator openff-evaluator Public

    A physical property evaluation toolkit from the Open Forcefield Consortium.

    Python 54 18

  6. openff-recharge openff-recharge Public

    An automated framework for generating optimized partial charges for molecules

    Python 31 3

Repositories

Showing 10 of 71 repositories
  • openff-recharge Public

    An automated framework for generating optimized partial charges for molecules

    openforcefield/openff-recharge’s past year of commit activity
    Python 31 MIT 3 4 2 Updated Aug 27, 2024
  • openff-docs Public

    Documentation for the Open Force Field ecosystem

    openforcefield/openff-docs’s past year of commit activity
    Jupyter Notebook 0 MIT 2 9 1 Updated Aug 27, 2024
  • 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 0 0 2 Updated Aug 26, 2024
  • alchemiscale-fah Public

    protocols and compute service for using alchemiscale with Folding@Home

    openforcefield/alchemiscale-fah’s past year of commit activity
    Python 2 MIT 0 7 1 Updated Aug 26, 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 69 MIT 23 92 (6 issues need help) 12 Updated Aug 26, 2024
  • openforcefield.org Public

    Hugo website source for openforcefield.org

    openforcefield/openforcefield.org’s past year of commit activity
    JavaScript 7 14 10 0 Updated Aug 24, 2024
  • alchemiscale Public

    a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home

    openforcefield/alchemiscale’s past year of commit activity
    Python 23 MIT 8 72 (3 issues need help) 14 Updated Aug 23, 2024
  • status Public

    Assorted maintenance tools within the Open Force Field software stack

    openforcefield/status’s past year of commit activity
    Shell 7 MIT 3 7 4 Updated Aug 21, 2024
  • openff-fragmenter Public

    Fragment molecules for quantum mechanics torsion scans

    openforcefield/openff-fragmenter’s past year of commit activity
    Python 41 MIT 13 5 1 Updated Aug 21, 2024
  • 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 2 Updated Aug 21, 2024
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