asyncmd: Constructing Complex Molecular Dynamics Workflows in Python

by Hendrik Jung

Friday 10 Apr 2026, 09:00 → 18:00 Europe/Zurich

OSZ, S2 (Center for Scientific Computing, Campus Riedberg, Goethe University)

If you ever wondered how to best automatize the setup, control, and analysis of many simultaneous molecular dynamics simulations on a HPC system, this workshop is for you.
asyncmd enables users to construct complex molecular dynamics workflows or develop and implement trajectory based enhanced sampling methods, making it the ideal tool for both users of molecular dynamics and developers of enhanced sampling methods. In this hands-on workshop participants will receive an introduction to asyncmd and learn how to automate a common task in the simulation of molecular systems.

Location: Takes place at the campus Riedberg of Goethe University Frankfurt in the Otto-Stern-Zentrum, room S2.

Eligibility: Exclusive to members of academic institutions. The organizers reserve the right to revoke non-eligible registrations!

Key Topics:

• Introduction to asyncmd, covering the basic concepts of how to perform molecular dynamics simulations and work with the resulting trajectories from python.

• Automating molecular dynamics campaigns using asyncmd, covering how to define and run a complex molecular dynamics sampling campaign consisting of multiple simulations with dependencies.

Prerequisites:

• Proficiency in shell commands and Python

• Familiarity with GROMACS

Registration Fee:  None (exclusive to academic institution members)

Organization: Organized by the NHR-SW.

Daily Timings:  9:00–18:00