Open Force Field Initiative's repositories
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
openff-forcefields
Force fields produced by the Open Force Field Initiative
openff-interchange
A project (and object) for storing, manipulating, and converting molecular mechanics data.
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-fragmenter
Fragment molecules for quantum mechanics torsion scans
openff-recharge
An automated framework for generating optimized partial charges for molecules
qca-dataset-submission
Data generation and submission scripts for the QCArchive ecosystem.
openff-qcsubmit
Automated tools for submitting molecules to QCFractal
alchemiscale
a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home
openff-nagl
OpenFF NAGL
openff-units
A common units module for the OpenFF software stack
smirnoff-plugins
Plugins to enable using custom functional forms in SMIRNOFF based force fields
openforcefield.org
Hugo website source for openforcefield.org
proteinbenchmark
Benchmarks for OpenFF protein force fields
openff-models
Helper classes for Pydantic compatibility in the OpenFF stack
openff-nagl-models
This repository contains NAGL models released by the Open Force Field Initiative. They are intended to be used by OpenFF NAGL.
2023-workshop-vignettes
Point-in-time demonstrations of OpenFF capabilities in 2023
alchemiscale-fah
protocols and compute service for using alchemiscale with Folding@Home
openff-docs
Documentation for the Open Force Field ecosystem
openff-utilities
A collection of miscellaneous utility functions used throughout the OpenFF stack
sage-2.2.0
Repository for re-fitting Sage 2.2.0
sage-2.2.1
Repository for re-fitting Sage 2.2.1
yammbs-dataset-submission
Input files and scripts for benchmarking OpenFF force fields with yammbs