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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:https://open-forcefield-toolkit.readthedocs.io

    Python 301 88

  2. openff-forcefields openff-forcefields Public

    Force fields produced by the Open Force Field Initiative

    Python 121 23

  3. openff-bespokefit openff-bespokefit Public

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

    Python 57 9

  4. openff-interchange openff-interchange Public

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

    Python 67 21

  5. openff-evaluator openff-evaluator Public

    A physical property evaluation toolkit from the Open Forcefield Consortium.

    Python 51 18

  6. openff-recharge openff-recharge Public

    An automated framework for generating optimized partial charges for molecules

    Python 31 3

Repositories

Showing 10 of 70 repositories
  • openff-nagl Public

    OpenFF NAGL

    openforcefield/openff-nagl’s past year of commit activity
    Python 10 MIT 1 8 2 Updated Jul 19, 2024
  • openforcefield.org Public

    Hugo website source for openforcefield.org

    openforcefield/openforcefield.org’s past year of commit activity
    JavaScript 7 14 9 1 Updated Jul 19, 2024
  • sage-2.2.1 Public

    Repository for re-fitting Sage 2.2.1

    openforcefield/sage-2.2.1’s past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated Jul 19, 2024
  • alchemiscale-fah Public

    protocols and compute service for using alchemiscale with Folding@Home

    openforcefield/alchemiscale-fah’s past year of commit activity
    Dockerfile 2 MIT 0 6 1 Updated Jul 19, 2024
  • openff-nagl-models Public

    This repository contains NAGL models released by the Open Force Field Initiative. They are intended to be used by OpenFF NAGL.

    openforcefield/openff-nagl-models’s past year of commit activity
    Python 2 CC-BY-4.0 0 0 2 Updated Jul 19, 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 7 Updated Jul 19, 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 22 MIT 8 65 (3 issues need help) 12 Updated Jul 18, 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 2 Updated Jul 18, 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 26 5 59 1 Updated Jul 17, 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 67 MIT 21 91 (6 issues need help) 7 Updated Jul 17, 2024
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