ctm-itodys Goto Github PK
Name: Chimie Théorique et Modélisation
Type: User
Company: Université de Paris, CNRS UMR 7086
Bio: Laboratoire ITODYS, CNRS UMR 7086
Twitter: itodysC
Location: 15, rue Jean-Antoine de Baïf, 75013 Paris (FRANCE)
Name: Chimie Théorique et Modélisation
Type: User
Company: Université de Paris, CNRS UMR 7086
Bio: Laboratoire ITODYS, CNRS UMR 7086
Twitter: itodysC
Location: 15, rue Jean-Antoine de Baïf, 75013 Paris (FRANCE)
Fortran code that convert bas file to xyz file for Fireball.
dehydrate water on a trajectory file with cpptraj
Discrete_plot, a software to check phase spaces overlap.
Docking protein onto inorganic surface
fichier powerpoint contenant les étiquettes pour les portes de l'itodys
A software for extracting poses from autodock
Bash script for taking the Overlap and Fock matrix from a logfile from Gaussian16
histogram_plot, a software for making histogram distribution of phase space along reaction coordinates.
Calculation of the required number of ions for a MD
Fortran script for IRC using Freq calculation provide by Gaussian16
calculate free energy landscape from 2 metrics
Fortran code that convert xyz-file to POSCAR file for VASP calculation
The P3MB ressources
make a potential of mean force (PMF) from several Steered Molecular Dynamics Simulation (SMD)
Fortran code that convert xyz file to bas file for Fireball
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Data-Driven Documents codes.
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