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    27 repositories

    • openmm

      Public
      OpenMM is a toolkit for molecular simulation using high performance GPU code.
      simulationmolecular-dynamics
      simulationmolecular-dynamics
      C++
      •588•1.8k•400•18•Updated Mar 5, 2026Mar 5, 2026

    • openmmforcefields

      Public
      CHARMM and AMBER forcefields for OpenMM (with small molecule support)
      Rich Text Format
      •
      Other
      •86•352•87•1•Updated Mar 4, 2026Mar 4, 2026

    • openmm-ml

      Public
      High level API for using machine learning models in OpenMM simulations
      Python
      •
      Other
      •40•150•24•3•Updated Mar 4, 2026Mar 4, 2026

    • spice-dataset

      Public
      A collection of QM data for training potential functions
      Python
      •
      MIT License
      •11•191•19•2•Updated Feb 25, 2026Feb 25, 2026

    • openmm-build-wheels

      Public
      Infrastructure to build Python wheels for OpenMM
      Python
      •
      MIT License
      •1•3•0•0•Updated Feb 17, 2026Feb 17, 2026

    • openmm-cookbook

      Public
      The OpenMM Cookbook and Tutorials
      Jupyter Notebook
      •13•56•12•3•Updated Feb 11, 2026Feb 11, 2026

    • openmm-setup-build-wheels

      Public
      Infrastructure to build Python wheels for OpenMM-Setup
      MIT License
      •1•0•0•0•Updated Feb 11, 2026Feb 11, 2026

    • pdbfixer-build-wheels

      Public
      Infrastructure to build Python wheels for PDBFixer
      MIT License
      •1•1•0•0•Updated Feb 6, 2026Feb 6, 2026

    • NNPOps

      Public
      High-performance operations for neural network potentials
      machine-learninggpucuda
      machine-learninggpucudamolecular-dynamicsmolecular-modeling
      C++
      •
      Other
      •18•102•21•6•Updated Feb 4, 2026Feb 4, 2026

    • openmm-plumed

      Public
      OpenMM plugin to interface with PLUMED
      C++
      •25•75•15•2•Updated Jan 15, 2026Jan 15, 2026

    • openmm-org

      Public
      Content of https://openmm.org
      Vue
      •
      Other
      •14•4•13•2•Updated Jan 14, 2026Jan 14, 2026

    • openmm-ml-build-wheels

      Public
      Infrastructure for building Python wheels for OpenMM-ML
      MIT License
      •1•0•0•0•Updated Nov 17, 2025Nov 17, 2025

    • openmm-torch-build-wheels

      Public
      Infrastructure to build Python wheels for OpenMM-Torch
      Python
      •
      MIT License
      •2•0•0•2•Updated Nov 7, 2025Nov 7, 2025

    • openmm-xtb

      Public
      OpenMM plugin to interface with XTB
      C++
      •
      MIT License
      •4•20•1•1•Updated Nov 5, 2025Nov 5, 2025

    • openmm-setup

      Public
      An application for configuring and running simulations with OpenMM
      HTML
      •
      Other
      •17•76•4•0•Updated Oct 30, 2025Oct 30, 2025

    • pdbfixer

      Public
      PDBFixer fixes problems in PDB files
      Python
      •
      Other
      •128•626•53•4•Updated Oct 30, 2025Oct 30, 2025

    • openmm-onnx

      Public
      Plugin for using ONNX models in OpenMM
      C++
      •
      MIT License
      •2•3•0•0•Updated Jun 9, 2025Jun 9, 2025

    • openmm-cph

      Public
      Constant pH simulation with OpenMM
      Python
      •
      MIT License
      •1•18•1•0•Updated Mar 26, 2025Mar 26, 2025

    • openmm-torch

      Public
      OpenMM plugin to define forces with neural networks
      C++
      •29•221•33•3•Updated Feb 24, 2025Feb 24, 2025

    • nutmeg

      Public
      The Nutmeg machine learning models
      Python
      •
      MIT License
      •2•11•0•0•Updated Jan 23, 2025Jan 23, 2025

    • openmm_workshops

      Public
      Jupyter Notebook
      •8•45•5•0•Updated Sep 5, 2024Sep 5, 2024

    • openmm-wheels

      Public
      Shell
      •
      BSD 3-Clause "New" or "Revised" License
      •2•5•3•1•Updated Jul 11, 2024Jul 11, 2024

    • openmmexampleplugin

      Public
      An example of how to write a plugin for OpenMM
      C++
      •21•31•9•0•Updated Jan 25, 2024Jan 25, 2024

    • spice-models

      Public
      Models trained on the SPICE dataset
      Python
      •
      MIT License
      •0•10•5•1•Updated Sep 23, 2022Sep 23, 2022

    • openmm-feedstock

      Public
      Smithy feedstock to run packaging experiments with conda & openmm. For released builds, check the feedstock on Conda Forge: https://github.com/conda-forge/openm…
      Shell
      •
      BSD 3-Clause "New" or "Revised" License
      •1•1•0•1•Updated Aug 4, 2020Aug 4, 2020

    • openmm-tensorrt

      Public
      OpenMM plugin to define forces with a TensorRT graph
      neural-networkmolecular-dynamicsmolecular-simulation
      neural-networkmolecular-dynamicsmolecular-simulationgpu-computingopenmm-plugin
      C++
      •2•6•0•1•Updated Apr 23, 2020Apr 23, 2020

    • openmm-tensorflow

      Public
      OpenMM plugin to define forces with neural networks
      C++
      •6•32•8•0•Updated Jan 9, 2020Jan 9, 2020