Repositories list

• openff-docs

  Public
  Documentation for the Open Force Field ecosystem

  Jupyter Notebook

  •

  MIT License

  •2•0•15•4•Updated Dec 24, 2024Dec 24, 2024

• proteinbenchmark

  Public
  Benchmarks for OpenFF protein force fields

  Python

  •

  MIT License

  •2•5•0•1•Updated Dec 24, 2024Dec 24, 2024

• yammbs

  Public
  Internal tool for benchmarking force fields

  force-fieldsmolecular-modeling

  Jupyter Notebook

  •

  MIT License

  •1•3•3•1•Updated Dec 23, 2024Dec 23, 2024

• openff-interchange

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

  openmminteroperabilitymolecular-simulation+ 4lammpsgromacsamberforcefield

  Python

  •

  MIT License

  •23•71•75•12•Updated Dec 23, 2024Dec 23, 2024

• protein-nmr-fit

  Public
  Fit protein torsions to NMR observables

  Python

  •

  MIT License

  •0•0•0•0•Updated Dec 23, 2024Dec 23, 2024

• openforcefield.org

  Public
  Hugo website source for openforcefield.org

  websitehugokube+ 1openforcefield

  JavaScript

  •14•7•11•0•Updated Dec 21, 2024Dec 21, 2024

• qca-dataset-submission

  Public
  Data generation and submission scripts for the QCArchive ecosystem.

  Jupyter Notebook

  •

  Other

  •6•33•49•4•Updated Dec 20, 2024Dec 20, 2024

• yammbs-dataset-submission

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

  Python

  •

  MIT License

  •1•0•3•7•Updated Dec 20, 2024Dec 20, 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

  •93•321•228•11•Updated Dec 19, 2024Dec 19, 2024

• status

  Public
  Assorted maintenance tools within the Open Force Field software stack

  Shell

  •

  MIT License

  •3•8•6•3•Updated Dec 18, 2024Dec 18, 2024

• openff-nagl

  Public
  OpenFF NAGL

  Python

  •

  MIT License

  •2•14•9•4•Updated Dec 17, 2024Dec 17, 2024

• openff-qcsubmit

  Public
  Automated tools for submitting molecules to QCFractal

  Python

  •

  MIT License

  •4•26•34•6•Updated Dec 17, 2024Dec 17, 2024

• openff-bespokefit

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

  Python

  •

  MIT License

  •9•62•45•6•Updated Dec 17, 2024Dec 17, 2024

• openff-utilities

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

  Python

  •

  MIT License

  •3•0•1•2•Updated Dec 16, 2024Dec 16, 2024

• review-protein-benchmark-datasets

  Public
  TeX

  •

  Creative Commons Attribution 4.0 International

  •0•0•0•0•Updated Dec 12, 2024Dec 12, 2024

• openff-forcefields

  Public
  Force fields produced by the Open Force Field Initiative

  Python

  •

  Creative Commons Attribution 4.0 International

  •23•141•6•1•Updated Dec 10, 2024Dec 10, 2024

• openff-units

  Public
  A common units module for the OpenFF software stack

  Python

  •

  MIT License

  •2•8•4•6•Updated Dec 6, 2024Dec 6, 2024

• openff-evaluator

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

  validationopenmmassessment+ 5force-fieldphysical-propertiesforcefieldopenforcefieldthermoml

  Python

  •

  MIT License

  •18•55•27•8•Updated Dec 5, 2024Dec 5, 2024

• smirnoff-plugins

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

  Python

  •

  MIT License

  •7•8•2•1•Updated Dec 2, 2024Dec 2, 2024

• proteinbenchmark-nrp

  Public
  Python

  •

  MIT License

  •0•0•0•0•Updated Nov 27, 2024Nov 27, 2024

• sage-2.3.0

  Public
  Next minor version of the Sage force field. In development, do not use

  Python

  •0•0•0•0•Updated Nov 25, 2024Nov 25, 2024

• openff-fragmenter

  Public
  Fragment molecules for quantum mechanics torsion scans

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

  Python

  •

  MIT License

  •13•42•5•1•Updated Nov 25, 2024Nov 25, 2024

• protein-param-fit

  Public
  Python

  •

  MIT License

  •2•1•0•0•Updated Nov 16, 2024Nov 16, 2024

• openff-recharge

  Public
  An automated framework for generating optimized partial charges for molecules

  Python

  •

  MIT License

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

• 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

• .github

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

• 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