Open source and open data

I share molecular dynamics inputs files (LAMMPS & GROMACS), and Python scripts for preparing and analyzing molecular dynamics simulations:

MAICoS

Object-oriented python toolkit for analysing the structure and dynamics of interfacial and confined fluids from molecular simulations. MAICoS can be used to extract density profiles, dielectric constants, structure factors, or transport properties from trajectories files, including LAMMPS, GROMACS, CHARMM, or NAMD data.

LAMMPS tutorials

Molecular simulations courses and scripts for beginners based on the code LAMMPS. The page includes step-by-step tutorials for molecular dynamics, Monte Carlo, and umbrella sampling simulations.

NMR for MD

NMRforMD is a python script to calculate NMR relaxation times from molecular dynamics trajectory files. Used in combination with MDAnalysis, it allows for the analysis of trajectory files from GROMACS simulation package.

Publications

Full list of publications