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    23 repositories

    • openmmforcefields

      Public
      CHARMM and AMBER forcefields for OpenMM (with small molecule support)
      Rich Text Format
      •
      Other
      •85•313•82•5•Updated Jul 25, 2025Jul 25, 2025

    • openmm

      Public
      OpenMM is a toolkit for molecular simulation using high performance GPU code.
      molecular-dynamicssimulation
      C++
      •558•1.6k•406•23•Updated Jul 23, 2025Jul 23, 2025

    • openmm-setup

      Public
      An application for configuring and running simulations with OpenMM
      HTML
      •
      Other
      •14•71•4•0•Updated Jul 21, 2025Jul 21, 2025

    • openmm-build-wheels

      Public
      Infrastructure to build Python wheels for OpenMM
      Python
      •
      MIT License
      •1•0•0•0•Updated Jul 18, 2025Jul 18, 2025

    • openmm-ml

      Public
      High level API for using machine learning models in OpenMM simulations
      Python
      •
      Other
      •32•117•25•5•Updated Jul 8, 2025Jul 8, 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•12•1•0•Updated Mar 26, 2025Mar 26, 2025

    • openmm-org

      Public
      Content of https://openmm.org
      Vue
      •
      Other
      •14•4•14•2•Updated Mar 19, 2025Mar 19, 2025

    • pdbfixer

      Public
      PDBFixer fixes problems in PDB files
      Python
      •
      Other
      •124•561•52•2•Updated Mar 7, 2025Mar 7, 2025

    • openmm-plumed

      Public
      OpenMM plugin to interface with PLUMED
      C++
      •25•68•16•2•Updated Feb 28, 2025Feb 28, 2025

    • NNPOps

      Public
      High-performance operations for neural network potentials
      machine-learninggpucudamolecular-dynamicsmolecular-modeling
      C++
      •
      Other
      •18•93•22•6•Updated Feb 28, 2025Feb 28, 2025

    • openmm-torch

      Public
      OpenMM plugin to define forces with neural networks
      C++
      •29•201•29•3•Updated Feb 24, 2025Feb 24, 2025

    • spice-dataset

      Public
      A collection of QM data for training potential functions
      Python
      •
      MIT License
      •9•178•19•2•Updated Feb 18, 2025Feb 18, 2025

    • openmm-xtb

      Public
      OpenMM plugin to interface with XTB
      C++
      •
      MIT License
      •4•16•1•1•Updated Feb 12, 2025Feb 12, 2025

    • nutmeg

      Public
      The Nutmeg machine learning models
      Python
      •
      MIT License
      •2•9•0•0•Updated Jan 23, 2025Jan 23, 2025

    • openmm_workshops

      Public
      Jupyter Notebook
      •8•37•5•0•Updated Sep 5, 2024Sep 5, 2024

    • openmm-wheels

      Public
      Shell
      •
      BSD 3-Clause "New" or "Revised" License
      •2•4•3•1•Updated Jul 11, 2024Jul 11, 2024

    • openmmexampleplugin

      Public
      An example of how to write a plugin for OpenMM
      C++
      •22•31•9•0•Updated Jan 25, 2024Jan 25, 2024

    • openmm-cookbook

      Public
      The OpenMM Cookbook and Tutorials
      Jupyter Notebook
      •12•46•13•3•Updated Jan 12, 2024Jan 12, 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/openmm-feedstock
      Shell
      •
      BSD 3-Clause "New" or "Revised" License
      •2•1•0•1•Updated Aug 4, 2020Aug 4, 2020

    • openmm-tensorrt

      Public
      OpenMM plugin to define forces with a TensorRT graph
      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++
      •7•33•8•0•Updated Jan 9, 2020Jan 9, 2020