simongravelle

lammps-input-files

LAMMPS inputs and data files

simongravelle.github.io

Simple academic theme for scientist personal page

nmrformd

NMRforMD is a python script for the calculation of NMR relaxation time T1 and T2 from molecular dynamics trajectory file.

PEGgenerator

Generate PEG topology for GROMACS and LAMMPS

python-for-lammps

Python scripts for dealing with molecular dynamics script for LAMMPS

atb2lammps

Convert files from the ATB repository to LAMMPS format

gromacs-input-files

GROMACS input files

how-to-lammps

How-to perform LAMMPS simulations

pyplot-perso

Personal functions for making Pyplot Python figures

LAMMPS-molecules

Template of molecule for LAMMPS

DOS-VACF-LAMMPS

Python script for calculating vibrational density of states (DOS) from LAMMPS dump file

gallery

Molecular art

graphene-oxide-at-water-interface

read-lammps-data

Python script allowing to import LAMMPS data file

lammpsinputs.github.io

lammpstutorials

publication-data

Data from recent publications

simongravelle

README file for Github profile

thematic-school-soft-nanosciences-2023

LAMMPS simulations used during the2023 thematic school

bash-tips

credits

Logos to acknowledge fundings

espresso

The ESPResSo package

HEWL-in-water

Raw data files for NMRforMD

lammpstutorials-old-solutions

Previous solution to the LAMMPS tutorials exercises

lennard-jones-fluid

Raw data files for NMRforMD

mcdiff

Monte Carlo method to obtain diffusion constants

polymer-in-water

Raw data files for NMRforMD

scaling-cpu

sphinx-example

Minimal Python example to illustrate the use of Sphinx.

water-in-silica

Raw data files for NMRforMD