Open Force Field Initiative
An open source, open science, and open data approach to better force fields
Pinned Repositories
ccpbiosim-2023
Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week
openff-bespokefit
Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
openff-evaluator
A physical property evaluation toolkit from the Open Forcefield Consortium.
openff-forcefields
Force fields produced by the Open Force Field Initiative
openff-fragmenter
Fragment molecules for quantum mechanics torsion scans
openff-interchange
A project (and object) for storing, manipulating, and converting molecular mechanics data.
openff-recharge
An automated framework for generating optimized partial charges for molecules
openff-toolkit
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
protein-ligand-benchmark
Protein-Ligand Benchmark Dataset for Free Energy Calculations
qca-dataset-submission
Data generation and submission scripts for the QCArchive ecosystem.
Open Force Field Initiative's Repositories
openforcefield/openff-toolkit
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
openforcefield/openff-forcefields
Force fields produced by the Open Force Field Initiative
openforcefield/openff-interchange
A project (and object) for storing, manipulating, and converting molecular mechanics data.
openforcefield/openff-bespokefit
Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
openforcefield/openff-evaluator
A physical property evaluation toolkit from the Open Forcefield Consortium.
openforcefield/openff-fragmenter
Fragment molecules for quantum mechanics torsion scans
openforcefield/qca-dataset-submission
Data generation and submission scripts for the QCArchive ecosystem.
openforcefield/openff-recharge
An automated framework for generating optimized partial charges for molecules
openforcefield/openff-qcsubmit
Automated tools for submitting molecules to QCFractal
openforcefield/openff-nagl
OpenFF NAGL
openforcefield/anything-goes
A repo for anything users/developers find interesting and want to share
openforcefield/openff-units
A common units module for the OpenFF software stack
openforcefield/status
Assorted maintenance tools within the Open Force Field software stack
openforcefield/openff-pablo
New, independent implementation of `Topology.from_pdb`
openforcefield/openforcefield.org
Hugo website source for openforcefield.org
openforcefield/proteinbenchmark
Benchmarks for OpenFF protein force fields
openforcefield/ptm_prototype
openforcefield/2023-workshop-vignettes
Point-in-time demonstrations of OpenFF capabilities in 2023
openforcefield/yammbs
Internal tool for benchmarking force fields
openforcefield/openff-models
Helper classes for Pydantic compatibility in the OpenFF stack
openforcefield/openff-nagl-models
This repository contains NAGL models released by the Open Force Field Initiative. They are intended to be used by OpenFF NAGL.
openforcefield/protein-param-fit
openforcefield/openff-utilities
A collection of miscellaneous utility functions used throughout the OpenFF stack
openforcefield/yammbs-dataset-submission
Input files and scripts for benchmarking OpenFF force fields with yammbs
openforcefield/openff-docs
Documentation for the Open Force Field ecosystem
openforcefield/besmarts-smee-refit
openforcefield/interchange-regression-testing
Regression testing Interchange's OpenMM export against the OpenFF Toolkit
openforcefield/kubecustom
Kubernetes assessment and combined control functions to handle multiple deployments.
openforcefield/protein-nmr-fit
Fit protein torsions to NMR observables
openforcefield/review-protein-benchmark-datasets