On Dynamics and Optimal Number of Replicas in Parallel Tempering Simulations

Details On Dynamics and Optimal Number of Replicas in Parallel Tempering Simulations On Dynamics and Optimal Number of Replicas in Parallel Tempering Simulations

2007-09-20

arxiv.org/abs/0709.3289v1

Physics

Condensed Matter

Statistical Mechanics

4 pages, 2 figures, submitted

Scientific paper

10.1103/PhysRevE.76.065701

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.

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