An online course on GROMACS for High-Performance Computing (HPC) will be organized by the Austrian Scientific Computing and EuroCC Austria on 25 and 26 March 2026. While the course focuses on core concepts and workflows, GROMACS is widely used in areas such as protein structure modeling and folding, biomolecular dynamics, membrane simulations, and computer-aided drug design.
Molecular Dynamics (MD) simulations with GROMACS must be scientifically sound and efficiently executed on HPC systems. This concept is based on three core pillars: accurate physical modeling with force fields, a robust simulation workflow (minimization – equilibration – production), and insightful trajectory analysis.
This course provides an overview of the fundamental workflow of molecular dynamics simulations using GROMACS on multi-node GPU clusters. It introduces the essential steps of energy minimization, equilibration, and production simulation, and explains how force fields and parameterization define interactions.
Participants will learn how to build, run, and analyze simulations from start to finish – from energy minimization and equilibration to trajectory visualization with VMD. With hands-on insights into force fields, GPU optimization, and scalable multi-node workflows, participants will gain the practical skills needed to launch scientifically sound MD simulations for their own biomolecular research.
