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@openmm

OpenMM

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

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  1. openmm openmm Public

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

    C++ 2k 634

  2. pdbfixer pdbfixer Public

    PDBFixer fixes problems in PDB files

    Python 672 134

  3. openmmforcefields openmmforcefields Public

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

    Rich Text Format 378 90

  4. spice-dataset spice-dataset Public

    A collection of QM data for training potential functions

    Python 204 11

  5. openmm-ml openmm-ml Public

    High level API for using machine learning models in OpenMM simulations

    Python 182 51

  6. openmm-setup openmm-setup Public

    An application for configuring and running simulations with OpenMM

    HTML 84 19

Repositories

Showing 10 of 28 repositories
  • openmm-build-wheels Public

    Infrastructure to build Python wheels for OpenMM

    openmm/openmm-build-wheels's past year of commit activity
    Python 3 MIT 1 0 0 Updated Sep 11, 2026
  • openmm Public

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

    openmm/openmm's past year of commit activity
    C++ 1,967 634 411 26 Updated Sep 11, 2026
  • mlipops Public

    PyTorch operations for use in creating machine learning interatomic potentials

    openmm/mlipops's past year of commit activity
    Python 19 MIT 3 0 0 Updated Sep 8, 2026
  • openmm-org Public

    Content of https://openmm.org

    openmm/openmm-org's past year of commit activity
    Vue 4 14 13 2 Updated Sep 4, 2026
  • openmm-ml Public

    High level API for using machine learning models in OpenMM simulations

    openmm/openmm-ml's past year of commit activity
    Python 182 51 25 2 Updated Sep 3, 2026
  • openmm-plumed Public

    OpenMM plugin to interface with PLUMED

    openmm/openmm-plumed's past year of commit activity
    C++ 82 27 15 (1 issue needs help) 2 Updated Aug 31, 2026
  • openmm-cookbook Public

    The OpenMM Cookbook and Tutorials

    openmm/openmm-cookbook's past year of commit activity
    Jupyter Notebook 61 15 12 3 Updated Aug 21, 2026
  • openmm-cph Public

    Constant pH simulation with OpenMM

    openmm/openmm-cph's past year of commit activity
    Python 20 MIT 5 3 1 Updated Aug 14, 2026
  • openmmforcefields Public

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

    openmm/openmmforcefields's past year of commit activity
    Rich Text Format 378 90 87 2 Updated Aug 5, 2026
  • openmm-torch Public

    OpenMM plugin to define forces with neural networks

    openmm/openmm-torch's past year of commit activity
    C++ 220 32 35 (7 issues need help) 4 Updated Jun 24, 2026
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