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  • Milan, ITALY

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  1. tfeptfepPublic

    A library to perform targeted free energy perturbation with normalizing flows.

    Python 11 4

  2. choderalab/openmmtoolschoderalab/openmmtoolsPublic

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

    Python 338 88

  3. luigibonati/mlcolvarluigibonati/mlcolvarPublic

    A unified framework for machine learning collective variables for enhanced sampling simulations

    Python 145 36

  4. choderalab/yankchoderalab/yankPublic

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

    Python 203 74

  5. openforcefield/openff-toolkitopenforcefield/openff-toolkitPublic

    The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

    Python 410 106

  6. choderalab/software-developmentchoderalab/software-developmentPublic

    A primer on software development best practices for computational chemistry

    277 80