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Wednesday, November 18, 2009
1:00 PM - 2:00 PM
CNLS Conference Room (TA-3, Bldg 1690)


Optimizing efficiency in replica-exchange molecular dynamics and avoiding the traps of Langevin dynamics

Adam Roitberg
University of Florida

I will present two different half-talks. In the first section, I will focus on the ideas behind replica exchange molecular dynamics, with an emphasis on improving efficiency by optimizing the time between attempted exchanges in Monte Carlo. In the second half, I will present a peculiarity of Langevin thermostats, which could cause substantially wrong dynamical behavior if care is not taken in the choice of random seeds.

Host: Sergei Tretiak