Optimizing efficiency in replica-exchange molecular dynamics and avoiding the traps of Langevin dynamics
Presenter
January 15, 2009
Keywords:
- Stochastic methods
MSC:
- 82C31
Abstract
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.