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6 followers · 1 following
  • Université de Paris, CNRS UMR 7086
  • 15, rue Jean-Antoine de Baïf, 75013 Paris (FRANCE)
  • X @itodysC

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  • etiquette_portes_CTM Public

    fichier powerpoint contenant les étiquettes pour les portes de l'itodys

    Updated Dec 5, 2023

  • DockSurf Public

    Docking protein onto inorganic surface

    Perl Creative Commons Zero v1.0 Universal Updated Apr 12, 2023

  • mol2surface Public

    Fortran code that convert xyz-file to POSCAR file for VASP calculation

    fortran vasp file-converter poscar xyz-files vasp-calculations vasp-files
    Fortran 1 GNU General Public License v3.0 Updated Dec 24, 2022

  • bas2xyz Public

    Fortran code that convert bas file to xyz file for Fireball.

    fortran xyz-files bas-files
    Fortran GNU General Public License v3.0 Updated Dec 21, 2022

  • xyz2bas Public

    Fortran code that convert xyz file to bas file for Fireball

    fortran xyz-files bas-files
    Fortran 1 GNU General Public License v3.0 Updated Dec 21, 2022

  • ircbyhand Public

    Fortran script for IRC using Freq calculation provide by Gaussian16

    irc fortran gaussian gaussian16 gaussian09
    Fortran 1 GNU General Public License v3.0 Updated Dec 21, 2022

  • FROGhamil Public

    Bash script for taking the Overlap and Fock matrix from a logfile from Gaussian16

    Shell 1 GNU General Public License v3.0 Updated Dec 21, 2022

  • ionize Public

    Calculation of the required number of ions for a MD

    Python MIT License Updated Nov 16, 2022

  • dehydrate Public

    dehydrate water on a trajectory file with cpptraj

    Perl Creative Commons Zero v1.0 Universal Updated Jan 7, 2022

  • github-pages-with-jekyll Public

    MIT License Updated Dec 2, 2021

  • P3MB Public

    The P3MB ressources

    Shell Updated Dec 1, 2021

  • map_DG Public

    calculate free energy landscape from 2 metrics

    Perl 1 Creative Commons Zero v1.0 Universal Updated Nov 26, 2021

  • hydrophobicity Public

    Perl Creative Commons Zero v1.0 Universal Updated Nov 3, 2021

  • pmf_smd Public

    make a potential of mean force (PMF) from several Steered Molecular Dynamics Simulation (SMD)

    Perl Creative Commons Zero v1.0 Universal Updated Nov 2, 2021

  • Discrete_plot Public

    Discrete_plot, a software to check phase spaces overlap.

    Perl Creative Commons Zero v1.0 Universal Updated Nov 2, 2021

  • histogram_plot Public

    histogram_plot, a software for making histogram distribution of phase space along reaction coordinates.

    Perl Creative Commons Zero v1.0 Universal Updated Nov 2, 2021

  • extracting_dlg Public

    A software for extracting poses from autodock

    Perl Creative Commons Zero v1.0 Universal Updated Nov 2, 2021