https://github.com/openmm/openmm

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

molecular-dynamics simulation

Last synced: 17 Dec 2025

https://github.com/openmm/pdbfixer

PDBFixer fixes problems in PDB files

Last synced: 20 Feb 2026

https://github.com/openmm/openmmforcefields

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

Last synced: 21 Feb 2026

https://github.com/openmm/openmm-torch

OpenMM plugin to define forces with neural networks

Last synced: 23 Feb 2026

https://github.com/openmm/spice-dataset

A collection of QM data for training potential functions

Last synced: 27 Dec 2025

https://github.com/openmm/nnpops

High-performance operations for neural network potentials

cuda gpu machine-learning molecular-dynamics molecular-modeling

Last synced: 20 Jun 2025

https://github.com/openmm/openmm-ml

High level API for using machine learning models in OpenMM simulations

Last synced: 04 May 2025

https://github.com/openmm/NNPOps

High-performance operations for neural network potentials

cuda gpu machine-learning molecular-dynamics molecular-modeling

Last synced: 04 May 2025

https://github.com/openmm/openmm-plumed

OpenMM plugin to interface with PLUMED

Last synced: 20 Feb 2026

https://github.com/openmm/openmm-cookbook

The OpenMM Cookbook and Tutorials

Last synced: 09 Feb 2026

https://github.com/openmm/openmm-feedstock

Smithy feedstock to run packaging experiments with conda & openmm. For released builds, check the feedstock on Conda Forge: https://github.com/conda-forge/openmm-feedstock

Last synced: 22 May 2026