ecosystem-openmm

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

Experiments with expanded ensembles to explore chemical space

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

PDBFixer fixes problems in PDB files

The Open Free Energy toolkit

High level API for using machine learning models in OpenMM simulations

OpenMM plugin to define forces with neural networks

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

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

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