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SUMMARY:First Passage Time Boxed Molecular Dynamics - Boris Fackovec (Univ
 ersity of Cambridge)\, Wales Group
DTSTART:20131213T120000Z
DTEND:20131213T130000Z
UID:TALK48779@talks.cam.ac.uk
CONTACT:Dr. Judith B. Rommel
DESCRIPTION:This work presents a new method for calculating the rate const
 ants for configurational transitions described in terms of a master equati
 on. The method is based on constraining molecular dynamics simulations to 
 boxes in configuration space. The theoretical justification of the method 
 is based on the concept of the mean first passage times rather than the re
 active flux\, so the exact classical rate constants can be calculated even
  for systems with non-exponential distributions of first passage times. Th
 e efficiency and correctness of the method is demonstrated for toy models 
 and small clusters of Lennard-Jones particles.\n\n
LOCATION:Pfizer Lecture Theatre\, Department of Chemistry
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