Contents
The aim of this course is to provide participants with an introduction to molecular dynamics workflows using LAMMPS and GROMACS. The course consists of lectures, demonstrations, and hands-on exercises.
The topics covered are:
- Introduction to molecular dynamics
- Introduction to LAMMPS
- Introduction to GROMACS
- Practical molecular dynamics workflows using HPC resources
Schedule (all times in CET)
18 November 2026
- 09:00 - 09:30: Introduction to Molecular Dynamics
- 09:30 - 12:00: LAMMPS
- 12:00 - 13:00: Lunch Break
- 13:00 - 15:45: GROMACS
19 November 2026
- 10:00 - 11:00: GROMACS follow-up session
Prerequisites
Basic familiarity with Linux, command line usage, and molecular modeling concepts is recommended.
Hands-On
During the course, participants will be introduced to molecular dynamics workflows using LAMMPS and GROMACS. Hands-on exercises are expected to be carried out using the virtual HPC cluster RedLion.