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@openmm

OpenMM

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

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  1. openmm Public

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

    C++ 1.6k 544

  2. pdbfixer Public

    PDBFixer fixes problems in PDB files

    Python 535 119

  3. openmmforcefields Public

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

    Rich Text Format 286 84

  4. openmm-torch Public

    OpenMM plugin to define forces with neural networks

    C++ 194 29

  5. openmm-tensorflow Public

    OpenMM plugin to define forces with neural networks

    C++ 32 6

  6. openmm-plumed Public

    OpenMM plugin to interface with PLUMED

    C++ 66 24

Repositories

Showing 10 of 20 repositories
  • openmmforcefields Public

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

    Rich Text Format 286 84 85 2 Updated Apr 17, 2025
  • openmm Public

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

    C++ 1,585 544 503 21 Updated Apr 17, 2025
  • openmm-org Public

    Content of https://openmm.org

    Vue 4 14 14 2 Updated Mar 19, 2025
  • openmm-ml Public

    High level API for using machine learning models in OpenMM simulations

    Python 101 28 24 4 Updated Mar 12, 2025
  • pdbfixer Public

    PDBFixer fixes problems in PDB files

    Python 535 119 48 2 Updated Mar 7, 2025
  • openmm-plumed Public

    OpenMM plugin to interface with PLUMED

    C++ 66 24 15 (1 issue needs help) 2 Updated Feb 28, 2025
  • NNPOps Public

    High-performance operations for neural network potentials

    C++ 93 20 22 (6 issues need help) 6 Updated Feb 28, 2025
  • openmm-torch Public

    OpenMM plugin to define forces with neural networks

    C++ 194 29 28 (7 issues need help) 3 Updated Feb 24, 2025
  • spice-dataset Public

    A collection of QM data for training potential functions

    Python 170 MIT 9 17 2 Updated Feb 18, 2025
  • openmm-xtb Public

    OpenMM plugin to interface with XTB

    C++ 16 MIT 4 1 1 Updated Feb 12, 2025