ecosystem-openmm

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

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

OpenMM plugin to define forces with neural networks

PDBFixer fixes problems in PDB files

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

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

Experiments with expanded ensembles to explore chemical space

The Open Free Energy toolkit

High level API for using machine learning models in OpenMM simulations

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