Simon Gravelle's Projects
Convert files from the ATB repository to LAMMPS format
Bank of graphene oxide nanoparticles
Logos to acknowledge fundings
Python script for calculating vibrational density of states (DOS) from LAMMPS dump file
The ESPResSo package
Molecular art
Color themes for Gnome's default editor Gedit
GROMACS input files
Raw data files for NMRforMD
How-to perform LAMMPS simulations
LAMMPS inputs and data files
Template of molecule for LAMMPS
Previous solution to the LAMMPS tutorials exercises
Raw data files for NMRforMD
Monte Carlo method to obtain diffusion constants
NMRforMD is a python script for the calculation of NMR relaxation time T1 and T2 from molecular dynamics trajectory file.
Generate PEG topology for GROMACS and LAMMPS
Raw data files for NMRforMD
Data from recent publications
Personal functions for making Pyplot Python figures
Python scripts for dealing with molecular dynamics script for LAMMPS
Python script allowing to import LAMMPS data file
README file for Github profile
Simple academic theme for scientist personal page
Minimal Python example to illustrate the use of Sphinx.