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  • CNRS
  • 11, rue Pierre et Marie Curie

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  1. aiida-adsorption-wf aiida-adsorption-wf Public

    A prototypal package to test a screening study on a MOF database using a state-of-the-art calculation : Equilibration of Charges.

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  2. perm-md-count perm-md-count Public

    A python script using MDAnalysis and Numpy that computes the permeation of water molecules through a bilayer membranes in a Molecular Dynamics simulation.

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  3. multi-toolbox multi-toolbox Public

    A personal list of tools and scripts for research purposes

  4. cluster-tools-md cluster-tools-md Public

    Command-line analysis routines of Molecular Dynamics data with aggregating molecules.

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  5. betsi-gui betsi-gui Public

    Forked from fairen-group/betsi-gui

    BET Surface Identification - a program that fully implements the rouquerol criteria

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  6. ahardiag.github.io ahardiag.github.io Public

    Jupyter Notebook