OpenMM

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

PyTorch operations for use in creating machine learning interatomic potentials

High level API for using machine learning models in OpenMM simulations

The OpenMM Cookbook and Tutorials

Infrastructure to build Python wheels for OpenMM

Constant pH simulation with OpenMM

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

Content of https://openmm.org

OpenMM plugin to define forces with neural networks

High-performance operations for neural network potentials