ecosystem-openmm

PDBFixer fixes problems in PDB files

Experiments with expanded ensembles to explore chemical space

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

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

High level API for using machine learning models in OpenMM simulations

The Open Free Energy toolkit

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

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

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

OpenMM plugin to define forces with neural networks