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  1. OpenFreeEnergy/alchemiscale OpenFreeEnergy/alchemiscale Public

    a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home

    Python 24 8

  2. MDAnalysis/mdanalysis MDAnalysis/mdanalysis Public

    MDAnalysis is a Python library to analyze molecular dynamics simulations.

    Python 1.3k 653