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  1. MolSSI/covid Public

    MolSSI SARS-CoV-2 Biomolecular Simulation Data and Algorithm Store

    HTML 30 49

  2. MolSSI/QCFractal Public

    A distributed compute and database platform for quantum chemistry.

    Python 150 50

  3. MolSSI/cookiecutter-cms Public

    Python-centric Cookiecutter for Molecular Computational Chemistry Packages

    Python 416 91

  4. choderalab/yank Public

    An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.

    Python 183 71

  5. choderalab/openmmtools Public

    A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

    Python 264 84

  6. openmm/openmm Public

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

    C++ 1.6k 542

62 contributions in the last year

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March 2025

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