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  1. MolSSI/covidMolSSI/covidPublic

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

    HTML 31 47

  2. MolSSI/QCFractalMolSSI/QCFractalPublic

    A distributed compute and database platform for quantum chemistry.

    Python 168 55

  3. MolSSI/cookiecutter-cmsMolSSI/cookiecutter-cmsPublic

    Python-centric Cookiecutter for Molecular Computational Chemistry Packages

    Python 461 93

  4. choderalab/yankchoderalab/yankPublic

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

    Python 203 74

  5. choderalab/openmmtoolschoderalab/openmmtoolsPublic

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

    Python 338 88

  6. openmm/openmmopenmm/openmmPublic

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

    C++ 2k 631