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    pyCHARMM: Embedding CHARMM Functionality in a Python Framework by Joshua Buckner (1372389)

    Published 2023
    “…To further enhance the utility of accessing and using CHARMM functionality in increasingly complex workflows associated with modeling biological systems, we introduce pyCHARMM, Python bindings, functions, and modules to complement and extend the extensive set of modeling tools and methods already available in CHARMM. …”
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