openforcefield/openff-forcefields

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

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

Systematic force field optimization.

ORB forcefield models from Orbital Materials

High level API for using machine learning models in OpenMM simulations

OpenMM is a toolkit for molecular simulation using high performance GPU code.

The Open Free Energy toolkit

List of molecules (small molecules, RNA, peptide, protein, enzymes, antibody, and PPIs) conformations and molecular dynamics (force fields) using generative artificial intelligence and deep learning

Molecular Processing Made Easy.