Introduction to Molecular Modelling and Computational Chemistry on HPC Systems at LRZ (1/1)

Tuesday 18 Nov 2025, 09:00 → Thursday 20 Nov 2025, 12:00 Europe/Berlin

Online (Leibniz Supercomputing Centre)

This training is delivered entirely as an online course. Participants are expected to connect using their own computers and to follow along with hands-on exercises during the sessions. A stable internet connection, webcam, and microphone are recommended for interaction and support.

Contents

This online course introduces the fundamental principles and key concepts of molecular modeling on LRZ high-performance computing systems. Participants will be introduced to several molecular dynamics software packages and learn how to use them effectively. The training will also provide insights into scientific workflows commonly used in molecular simulation applications.

Topics covered include:

• an overview of molecular simulation software applications,
• an introduction to visualisation of molecules using VMD, pymol and VESTA,
• hands-on experience running GROMACS, CP2K, DFBT+ and LAMMPS on LRZ hardware.

The program combines lectures with hands-on exercises, giving participants the opportunity to apply methods directly to real-world cases and to gain deeper insights into scientific workflows in molecular simulations. 

The course offers targeted training for users working in life science, biophysics, computational chemistry, material science, and related disciplines. While tailored to LRZ users, the course is also open to other interested European researchers from academia and industry.