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  1. MolSSI/covid MolSSI/covid Public

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

    HTML 28 49

  2. MolSSI/QCFractal MolSSI/QCFractal Public

    A distributed compute and database platform for quantum chemistry.

    Python 148 48

  3. MolSSI/cookiecutter-cms MolSSI/cookiecutter-cms Public

    Python-centric Cookiecutter for Molecular Computational Chemistry Packages

    Python 397 90

  4. choderalab/yank choderalab/yank Public

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

    Python 181 72

  5. choderalab/openmmtools choderalab/openmmtools Public

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

    Python 251 81

  6. openmm/openmm openmm/openmm Public

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

    C++ 1.5k 526