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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 312 92

  2. openff-forcefields openff-forcefields Public

    Force fields produced by the Open Force Field Initiative

    Python 135 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 71 22

  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 32 4

Repositories

Showing 10 of 72 repositories
  • openff-nagl Public

    OpenFF NAGL

    openforcefield/openff-nagl’s past year of commit activity
    Python 13 MIT 1 9 2 Updated Oct 14, 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 10 1 Updated Oct 14, 2024
  • proteinbenchmark Public

    Benchmarks for OpenFF protein force fields

    openforcefield/proteinbenchmark’s past year of commit activity
    Python 4 MIT 1 0 1 Updated Oct 11, 2024
  • yammbs Public

    Internal tool for benchmarking force fields

    openforcefield/yammbs’s past year of commit activity
    Python 3 MIT 1 5 7 Updated Oct 11, 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 99 (5 issues need help) 12 Updated Oct 11, 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 59 MIT 9 45 (1 issue needs help) 9 Updated Oct 10, 2024
  • 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 6 MIT 2 0 1 Updated Oct 9, 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 0 Updated Oct 9, 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 8 Updated Oct 9, 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 31 6 60 3 Updated Oct 9, 2024
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