Repositories list

• qca-dataset-submission

  Public
  Data generation and submission scripts for the QCArchive ecosystem.

  Jupyter Notebook

  •

  Other

  •6•34•52•4•Updated Mar 12, 2025Mar 12, 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

  molecular-dynamicsopenmmamber+ 8force-fieldsmolecular-mechanicsforcefieldchemical-environment-perceptionsmirnoff-force-fieldnsf-grant-che-1738979forcefield-parameterization+ 1

  Python

  •

  MIT License

  •95•334•230•7•Updated Mar 12, 2025Mar 12, 2025

• anything-goes

  Public
  A repo for anything users/developers find interesting and want to share

  Jupyter Notebook

  •

  MIT License

  •2•9•1•0•Updated Mar 12, 2025Mar 12, 2025

• status

  Public
  Assorted maintenance tools within the Open Force Field software stack

  Shell

  •

  MIT License

  •3•9•5•0•Updated Mar 12, 2025Mar 12, 2025

• openff-pablo

  Public
  New, independent implementation of `Topology.from_pdb`

  Python

  •

  MIT License

  •1•5•26•8•Updated Mar 12, 2025Mar 12, 2025

• openff-evaluator

  Public
  A physical property evaluation toolkit from the Open Forcefield Consortium.

  validationopenmmassessment+ 5force-fieldphysical-propertiesforcefieldopenforcefieldthermoml

  Python

  •

  MIT License

  •18•56•34•9•Updated Mar 12, 2025Mar 12, 2025

• openforcefield.org

  Public
  Hugo website source for openforcefield.org

  websitehugokube+ 1openforcefield

  JavaScript

  •14•7•20•2•Updated Mar 12, 2025Mar 12, 2025

• openff-docs

  Public
  Documentation for the Open Force Field ecosystem

  Jupyter Notebook

  •

  MIT License

  •2•0•14•1•Updated Mar 12, 2025Mar 12, 2025

• openff-bespokefit

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

  Python

  •

  MIT License

  •9•65•50•6•Updated Mar 12, 2025Mar 12, 2025

• openff-recharge

  Public
  An automated framework for generating optimized partial charges for molecules

  Python

  •

  MIT License

  •5•33•4•2•Updated Mar 11, 2025Mar 11, 2025

• openff-interchange

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

  openmminteroperabilitymolecular-simulation+ 4lammpsgromacsamberforcefield

  Python

  •

  MIT License

  •24•73•79•9•Updated Mar 11, 2025Mar 11, 2025

• review-protein-benchmark-datasets

  Public
  TeX

  •

  Creative Commons Attribution 4.0 International

  •0•0•0•0•Updated Mar 11, 2025Mar 11, 2025

• openff-nagl

  Public
  OpenFF NAGL

  Python

  •

  MIT License

  •3•16•12•3•Updated Mar 10, 2025Mar 10, 2025

• yammbs

  Public
  Internal tool for benchmarking force fields

  force-fieldsmolecular-modeling

  Jupyter Notebook

  •

  MIT License

  •1•4•4•0•Updated Mar 10, 2025Mar 10, 2025

• yammbs-dataset-submission

  Public
  Input files and scripts for benchmarking OpenFF force fields with yammbs

  Python

  •

  MIT License

  •2•0•3•6•Updated Mar 10, 2025Mar 10, 2025

• ptm_prototype

  Public
  Jupyter Notebook

  •

  MIT License

  •0•4•0•0•Updated Mar 7, 2025Mar 7, 2025

• openff-qcsubmit

  Public
  Automated tools for submitting molecules to QCFractal

  Python

  •

  MIT License

  •4•27•39•5•Updated Mar 7, 2025Mar 7, 2025

• besmarts-smee-refit

  Public
  Jupyter Notebook

  •

  MIT License

  •0•0•0•0•Updated Mar 7, 2025Mar 7, 2025

• openff-units

  Public
  A common units module for the OpenFF software stack

  Python

  •

  MIT License

  •2•9•1•2•Updated Mar 5, 2025Mar 5, 2025

• openff-fragmenter

  Public
  Fragment molecules for quantum mechanics torsion scans

  force-fieldforcefieldnsf-grant-che-1738979+ 1forcefield-parameterization

  Python

  •

  MIT License

  •14•43•5•0•Updated Mar 4, 2025Mar 4, 2025

• openff-utilities

  Public
  A collection of miscellaneous utility functions used throughout the OpenFF stack

  Python

  •

  MIT License

  •3•1•1•0•Updated Feb 28, 2025Feb 28, 2025

• openff-forcefields

  Public
  Force fields produced by the Open Force Field Initiative

  Python

  •

  Creative Commons Attribution 4.0 International

  •24•148•7•0•Updated Feb 27, 2025Feb 27, 2025

• protein-param-fit

  Public
  Python

  •

  MIT License

  •2•2•0•1•Updated Feb 21, 2025Feb 21, 2025

• 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.

  Python

  •

  Creative Commons Attribution 4.0 International

  •0•3•3•0•Updated Feb 14, 2025Feb 14, 2025

• kubecustom

  Public
  Kubernetes assessment and combined control functions to handle multiple deployments.

  kubernetes-python-client

  Python

  •

  MIT License

  •0•0•0•0•Updated Feb 12, 2025Feb 12, 2025

• protein-nmr-fit

  Public
  Fit protein torsions to NMR observables

  Python

  •

  MIT License

  •0•0•0•0•Updated Feb 11, 2025Feb 11, 2025

• proteinbenchmark

  Public
  Benchmarks for OpenFF protein force fields

  Python

  •

  MIT License

  •2•5•0•1•Updated Jan 23, 2025Jan 23, 2025

• interchange-regression-testing

  Public
  Regression testing Interchange's OpenMM export against the OpenFF Toolkit

  Python

  •

  MIT License

  •1•0•2•0•Updated Jan 14, 2025Jan 14, 2025

• openff-models

  Public archive
  Helper classes for Pydantic compatibility in the OpenFF stack

  Python

  •

  MIT License

  •2•3•6•3•Updated Jan 7, 2025Jan 7, 2025

• 2023-workshop-vignettes

  Public
  Point-in-time demonstrations of OpenFF capabilities in 2023

  Jupyter Notebook

  •0•4•0•1•Updated Jan 6, 2025Jan 6, 2025