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SUMMARY:asyncmd: Constructing Complex Molecular Dynamics Workflows in Pyth
 on
DTSTART:20260410T070000Z
DTEND:20260410T160000Z
DTSTAMP:20260415T031200Z
UID:indico-event-17114@indico.global
DESCRIPTION:Speakers: Hendrik Jung\n\nIf you ever wondered how to best aut
 omatize the setup\, control\, and analysis of many simultaneous molecular 
 dynamics simulations on a HPC system\, this workshop is for you.asyncmd en
 ables users to construct complex molecular dynamics workflows or develop a
 nd implement trajectory based enhanced sampling methods\, making it the id
 eal tool for both users of molecular dynamics and developers of enhanced s
 ampling methods. In this hands-on workshop participants will receive an in
 troduction to asyncmd and learn how to automate a common task in the simul
 ation of molecular systems.\nLocation: Takes place at the campus Riedberg 
 of Goethe University Frankfurt in the Otto-Stern-Zentrum\, room S2.\nEligi
 bility: Exclusive to members of academic institutions. The organizers rese
 rve the right to revoke non-eligible registrations!\nKey Topics:\n\n\nIntr
 oduction to asyncmd\, covering the basic concepts of how to perform molecu
 lar dynamics simulations and work with the resulting trajectories from pyt
 hon.\n\n\nAutomating molecular dynamics campaigns using asyncmd\, covering
  how to define and run a complex molecular dynamics sampling campaign cons
 isting of multiple simulations with dependencies.\n\n\nPrerequisites:\n\n\
 nProficiency in shell commands and Python\n\n\nFamiliarity with GROMACS\n\
 n\nRegistration Fee:  None (exclusive to academic institution members)\nO
 rganization: Organized by the NHR-SW.\nDaily Timings:  9:00–18:00\n\nh
 ttps://indico.global/event/17114/
LOCATION:OSZ\, S2 (Center for Scientific Computing\, Campus Riedberg\, Goe
 the University)
URL:https://indico.global/event/17114/
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