OpenMM

@openmm

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

C++ 1.8k 587
PDBFixer fixes problems in PDB files

Python 626 128
CHARMM and AMBER forcefields for OpenMM (with small molecule support)

Rich Text Format 350 86
OpenMM plugin to define forces with neural networks

C++ 220 29
OpenMM plugin to define forces with neural networks

C++ 32 6
OpenMM plugin to interface with PLUMED

C++ 75 25

Showing 10 of 27 repositories

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

openmm/openmm’s past year of commit activity
spice-dataset Public
A collection of QM data for training potential functions

openmm/spice-dataset’s past year of commit activity

Python
190
MIT
10 19 2
Updated Feb 25, 2026
openmm-ml Public
High level API for using machine learning models in OpenMM simulations

openmm/openmm-ml’s past year of commit activity
openmm/openmm-build-wheels’s past year of commit activity

Python
3
MIT
1 0 0
Updated Feb 17, 2026
openmm/openmm-cookbook’s past year of commit activity

Jupyter Notebook
56 13 12 3
Updated Feb 11, 2026
openmm/openmm-setup-build-wheels’s past year of commit activity

0 MIT
1 0 0
Updated Feb 11, 2026
openmm/pdbfixer-build-wheels’s past year of commit activity

1
MIT
1 0 0
Updated Feb 6, 2026
NNPOps Public
High-performance operations for neural network potentials

openmm/NNPOps’s past year of commit activity
openmm/openmm-plumed’s past year of commit activity
openmm/openmm-org’s past year of commit activity

Vue
4 14 13 2
Updated Jan 14, 2026

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