Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

OFFICIAL: AnteChamber PYthon Parser interfacE

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

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

CHARMM and AMBER forcefields for OpenMM (with small molecule support)

Force fields produced by the Open Force Field Initiative

Parameter/topology editor and molecular simulator