OpenMM plugin to define forces with neural networks

A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

The Open Free Energy toolkit

High level API for using machine learning models in OpenMM simulations

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

PDBFixer fixes problems in PDB files

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

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

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

Experiments with expanded ensembles to explore chemical space