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  • Forschungszentrum Juelich / Italian Institute of Technology
  • Genova, ITALY
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  1. tfep tfep Public

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

    Python 7 1

  2. choderalab/openmmtools choderalab/openmmtools Public

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

    Python 234 75

  3. luigibonati/mlcolvar luigibonati/mlcolvar Public

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

    Python 77 18

  4. choderalab/yank choderalab/yank Public

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

    Python 171 69

  5. openforcefield/openff-toolkit openforcefield/openff-toolkit Public

    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 292 85

  6. choderalab/software-development choderalab/software-development Public

    A primer on software development best practices for computational chemistry

    250 76