The AI for Molecular Mechanism Discovery (in short aimmd) is an algorithm to autonomously steer (a large number of) molecular dynamics simulations to efficiently sample and understand rare molecular transition events. The workshop will introduce the basic concepts of transition path sampling (TPS) before participants will learn about the theory behind aimmd. Using successful applications of aimmd to molecular systems as examples, participants will learn best practices for performing a successful aimmd sampling campaign. Finally, participants will apply and deepen their knowledge in a number of hands-on sessions in which they learn how to use the aimmd python library.

Location: Takes place at the campus Riedberg of Goethe University Frankfurt in the FIAS, room 0.200.

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

Key Topics:

• Introduction to TPS, covering the theory behind transition path sampling.
• Introduction to the AI for Molecular Mechanism Discovery, covering the theory behind aimmd.
• Best practices and tricks for aimmd users, explained and introduced using successful applications of aimmd to (bio)molecular systems as examples.
• Hands-on sessions using the aimmd python library, converting the theoretical knowledge into practical experience by performing an aimmd simulation from start to analysis.

Registration and further Information: https://indico.global/event/18086/

Organized by: the German National High Performance Computing (NHR-SW) association.