CTM-ITODYS

FROGhamil

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

ircbyhand

Fortran script for IRC using Freq calculation provide by Gaussian16

map_DG

calculate free energy landscape from 2 metrics

mol2surface

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

xyz2bas

Fortran code that convert xyz file to bas file for Fireball

bas2xyz

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

dehydrate

dehydrate water on a trajectory file with cpptraj

Discrete_plot

Discrete_plot, a software to check phase spaces overlap.

DockSurf

Docking protein onto inorganic surface

etiquette_portes_CTM

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

extracting_dlg

A software for extracting poses from autodock

github-pages-with-jekyll

histogram_plot

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

hydrophobicity

ionize

Calculation of the required number of ions for a MD

P3MB

The P3MB ressources

pmf_smd

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