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.

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.

Date: 10. April 2026
Further Information and Registration: https://indico.global/event/17114/