I taught the tutorial sessions of the course ’Multiscale Modelling’ during the summer semester 2022. The course was offered by Prof. Phaedon-Stelios Koutsourelakis from the department of Data-driven Materials Modeling in the Techinal University of Munich (TUM).

Topics

1. Short introduction to the theoretical background of molecular dynamic (MD) simulation
2. Hands-on exercises for molecular dynamic (MD) simulation using the software LAMMPS.
3. Short introduction to the theoretical background of 3 different, coarse-graining techniques, i.e. Iterative Boltzmann Inversion, Force Matching and Relative Entropy.
4. Hands-on exercises of coarse-graining simulations using the open-source software VOTCA.

Tasks

1. prepared the slides for the theory part of the tutorials,
2. prepared the codes and files for the MD (LAMMPS) and coarse-graining simulations (VOTCA) for the hands-on part of the tutorials,
3. prepared virtual machines for all the students in the Leibnitz Rechnen Zentrum (LRZ) supercomputer and installed all the necessary programs,
4. prepared the question paper for the tutorial part of the course.