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

Thursday, January 15, 2009 - 9:30am - 10:00am
EE/CS 3-180
Adrian 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.
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