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SUMMARY:AI for Molecular Mechanism Discovery - Theory and Hands-on Worksho
 p
DTSTART:20260713T080000Z
DTEND:20260715T160000Z
DTSTAMP:20260601T112100Z
UID:indico-event-18086@indico.global
CONTACT:nhr-sw@csc.uni-frankfurt.de
DESCRIPTION:Speakers: Hendrik Jung\n\nThe AI for Molecular Mechanism Disco
 very (in short aimmd) is an algorithm to autonomously steer (a large numbe
 r of) molecular dynamics simulations to efficiently sample and understand 
 rare molecular transition events.The workshop will introduce the basic con
 cepts of transition path sampling (TPS) before participants will learn abo
 ut the theory behind aimmd. Using successful applications of aimmd to mole
 cular systems as examples\, participants will learn best practices for per
 forming 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 t
 he campus Riedberg of Goethe University Frankfurt in the FIAS\, room 0.200
 . Detailed travel directions will be provided to accepted participants in 
 advance.\nEligibility: Exclusive to members of academic institutions. The 
 organizers reserve the right to revoke non-eligible registrations!\nKey To
 pics:\n\n\nIntroduction to TPS\, covering the theory behind transition pat
 h sampling.\n\n\nIntroduction to the AI for Molecular Mechanism Discovery\
 , covering the theory behind aimmd.\n\n\nBest practices and tricks for aim
 md users\, explained and introduced using successful applications of aimmd
  to (bio)molecular systems as examples.\n\n\nHands-on sessions using the a
 immd python library\, converting the theoretical knowledge into practical 
 experience by performing an aimmd simulation from start to analysis.\n\n\n
 Prerequisites:\n\n\nProficiency in shell commands and Python\n\n\nFamiliar
 ity with GROMACS\n\n\nRegistration Fee:  None (exclusive to academic inst
 itution members)\nOrganization: Organized by the NHR-SW.\nDaily Timings:
   10:00–18:00\n\nhttps://indico.global/event/18086/
LOCATION:FIAS\, 0.200 (Center for Scientific Computing\, Campus Riedberg\,
  Goethe University)
URL:https://indico.global/event/18086/
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