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  1. torsiondrive torsiondrive Public

    Dihedral scanner with wavefront propagation

    Python 31 21

  2. respyte respyte Public

    Implementation of open-source version of RESP method

    Python 5 5

  3. learnreactions learnreactions Public

    Identify reaction events in reactive molecular dynamics simulations

    Python 3 4

  4. programming-tutorial programming-tutorial Public

    Tutorial for Python Programming

    Python 2

  5. torsiondrive_examples torsiondrive_examples Public

    Examples for torsiondrive

    Python 2 3

  6. levulinic-nanoreactor-qc levulinic-nanoreactor-qc Public

    Data repository for: Application of the Ab Initio Nanoreactor to the Development of a New Peroxide-Driven Ketone Oxidation Reaction

    Python 2 2

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