Molecular Dynamics Simulation with GROMACS
A two-day basic-level online course on Molecular Dynamics will be organized by Austrian Scientific Computing (ASC) on 12-13 November 2026.
This course offers a dive into the world of Molecular Dynamics through the introduction of GROMACS for High-Performance Computing (HPC). Molecular Dynamics 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.
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, they will gain the practical skills needed to launch scientifically sound MD simulations for their own biomolecular research.
This two-half-day online 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. Finally, the participants will learn how to analyze and visualize simulation results with VMD.
This course is aimed at students, researchers, and professionals from academia and industry with an interest in computational chemistry, biophysics, structural biology, or drug discovery.