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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 386 90

4. choderalab/yank choderalab/yank Public

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

   Python 181 71

5. choderalab/openmmtools choderalab/openmmtools Public

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

   Python 250 80

6. openmm/openmm openmm/openmm Public

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

   C++ 1.5k 524