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  1. avogadro avogadro Public

    Forked from cryos/avogadro

    Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible ren…

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  2. awh_fep_input_files awh_fep_input_files Public

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  3. improved_sc_permeability_run_input improved_sc_permeability_run_input Public

    Input files to run permeability calculations used in Lundborg et al. Refined Predictions of Skin Permeability Using Molecular Dynamics Simulation and the Accelerated Weight Histogram Method

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