Open Force Field Initiative

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

status

Assorted maintenance tools within the Open Force Field software stack

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.

yammbs

Internal tool for benchmarking force fields

2023-workshop-vignettes

Point-in-time demonstrations of OpenFF capabilities in 2023

alchemiscale-fah

protocols and compute service for using alchemiscale with Folding@Home

symposium_2024_demo

standards

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

openff-docs

Documentation for the Open Force Field ecosystem

.github

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