On Dynamics and Optimal Number of Replicas in Parallel Tempering Simulations
arXiv:0709.3289 · doi:10.1103/PhysRevE.76.065701
Abstract
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
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- Skewed Thermodynamic Geometry and Optimal Free Energy Estimation
- Designed-walk replica-exchange method for simulations of complex systems
- Resolution Exchange with Tunneling for Enhanced Sampling of Protein Landscapes
- Flat histogram method comparison on 2D Ising Model
- Temperature Integration: an efficient procedure for calculation of free energy differences
- Deterministic replica-exchange method without pseudo random numbers for simulations of complex systems