On Dynamics and Optimal Number of Replicas in Parallel Tempering Simulations
No Thumbnail Available
Date
Authors
Journal Title
Journal ISSN
Volume Title
Publisher
Abstract
Description
We study the dynamics of parallel tempering simulations, also known as the replica exchange technique, which has become the method of choice for simulation of proteins and other complex systems. Recent results for the optimal choice of the control parameter discretization allow a treatment independent of the system in question. Analyzing mean first passage times across control parameter space, we find an expression for the optimal number of replicas in simulations covering a given temperature range. Our results suggest a particular protocol to optimize the number of replicas in actual simulations.
4 pages, 2 figures, submitted
4 pages, 2 figures, submitted
Keywords
Statistical Mechanics, Soft Condensed Matter, Computational Physics, Biomolecules