Repositories list

• openff-recharge

  Public
  An automated framework for generating optimized partial charges for molecules

  Python

  •

  MIT License

  •4•32•3•5•Updated Nov 15, 2024Nov 15, 2024

• openff-units

  Public
  A common units module for the OpenFF software stack

  Python

  •

  MIT License

  •2•8•3•4•Updated Nov 15, 2024Nov 15, 2024

• openff-interchange

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

  openmminteroperabilitymolecular-simulation+ 4lammpsgromacsamberforcefield

  Python

  •

  MIT License

  •23•71•74•8•Updated Nov 15, 2024Nov 15, 2024

• openff-nagl

  Public
  OpenFF NAGL

  Python

  •

  MIT License

  •1•13•8•2•Updated Nov 15, 2024Nov 15, 2024

• openff-bespokefit

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

  Python

  •

  MIT License

  •9•61•44•8•Updated Nov 15, 2024Nov 15, 2024

• openff-forcefields

  Public
  Force fields produced by the Open Force Field Initiative

  Python

  •

  Creative Commons Attribution 4.0 International

  •23•140•6•2•Updated Nov 15, 2024Nov 15, 2024

• openff-docs

  Public
  Documentation for the Open Force Field ecosystem

  Jupyter Notebook

  •

  MIT License

  •2•0•12•1•Updated Nov 15, 2024Nov 15, 2024

• openff-utilities

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

  Python

  •

  MIT License

  •2•0•2•4•Updated Nov 15, 2024Nov 15, 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

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

  Python

  •

  MIT License

  •92•318•227•11•Updated Nov 14, 2024Nov 14, 2024

• proteinbenchmark

  Public
  Benchmarks for OpenFF protein force fields

  Python

  •

  MIT License

  •1•5•0•1•Updated Nov 14, 2024Nov 14, 2024

• openff-fragmenter

  Public
  Fragment molecules for quantum mechanics torsion scans

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

  Python

  •

  MIT License

  •13•42•5•2•Updated Nov 14, 2024Nov 14, 2024

• openff-models

  Public
  Helper classes for Pydantic compatibility in the OpenFF stack

  Python

  •

  MIT License

  •2•3•6•7•Updated Nov 14, 2024Nov 14, 2024

• openff-qcsubmit

  Public
  Automated tools for submitting molecules to QCFractal

  Python

  •

  MIT License

  •4•26•34•6•Updated Nov 14, 2024Nov 14, 2024

• status

  Public
  Assorted maintenance tools within the Open Force Field software stack

  Shell

  •

  MIT License

  •3•8•6•4•Updated Nov 14, 2024Nov 14, 2024

• smirnoff-plugins

  Public
  Plugins to enable using custom functional forms in SMIRNOFF based force fields

  Python

  •

  MIT License

  •7•8•1•3•Updated Nov 14, 2024Nov 14, 2024

• protein-param-fit

  Public
  Python

  •

  MIT License

  •1•1•0•0•Updated Nov 14, 2024Nov 14, 2024

• yammbs-dataset-submission

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

  Python

  •

  MIT License

  •0•0•1•3•Updated Nov 14, 2024Nov 14, 2024

• anything-goes

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

  Jupyter Notebook

  •

  MIT License

  •2•7•0•1•Updated Nov 14, 2024Nov 14, 2024

• qca-dataset-submission

  Public
  Data generation and submission scripts for the QCArchive ecosystem.

  Jupyter Notebook

  •

  Other

  •6•32•60•4•Updated Nov 13, 2024Nov 13, 2024

• .github

  Public
  1•0•0•0•Updated Nov 12, 2024Nov 12, 2024

• yammbs

  Public
  Internal tool for benchmarking force fields

  force-fieldsmolecular-modeling

  Jupyter Notebook

  •

  MIT License

  •1•3•5•3•Updated Nov 11, 2024Nov 11, 2024

• standards

  Public
  A repository of the standards employed across the Open Force Field Consortium.

  Python

  •

  MIT License

  •3•1•22•4•Updated Nov 5, 2024Nov 5, 2024

• openff-evaluator

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

  validationopenmmassessment+ 5force-fieldphysical-propertiesforcefieldopenforcefieldthermoml

  Python

  •

  MIT License

  •18•55•24•9•Updated Nov 4, 2024Nov 4, 2024

• rdkit_ugm_2024_demo

  Public
  Jupyter Notebook

  •

  MIT License

  •0•3•0•0•Updated Nov 1, 2024Nov 1, 2024

• 2023-workshop-vignettes

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

  Jupyter Notebook

  •0•4•0•1•Updated Oct 7, 2024Oct 7, 2024

• interchange-regression-testing

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

  Python

  •

  MIT License

  •1•0•2•0•Updated Oct 7, 2024Oct 7, 2024

• sage-2.2.0

  Public
  Repository for re-fitting Sage 2.2.0

  Jupyter Notebook

  •

  MIT License

  •0•0•1•0•Updated Oct 4, 2024Oct 4, 2024

• openff-amber-ff-ports

  Public
  Data repository for distributing Amber force fields in the SMIRNOFF format

  Python

  •

  Creative Commons Attribution 4.0 International

  •1•3•0•1•Updated Oct 4, 2024Oct 4, 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.

  Python

  •

  Creative Commons Attribution 4.0 International

  •0•3•2•0•Updated Oct 4, 2024Oct 4, 2024

• diverse-dataset-discovery

  Public
  Evaluating molecules for lack of coverage in existing data

  Python

  •

  MIT License

  •0•0•0•0•Updated Sep 18, 2024Sep 18, 2024