ctm-itodys Goto Github PK

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

froghamil

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

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

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

p3mb

The P3MB ressources

pmf_smd

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

xyz2bas

Fortran code that convert xyz file to bas file for Fireball