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Choosing weights for simulated tempering

Sanghyun Park, Vijay S. Pande

Open publisher page 94 citations

Abstract

Simulated tempering is a method to enhance simulations of complex systems by periodically raising and lowering the temperature. Despite its advantages, simulated tempering has been overshadowed by its parallel counterpart, replica exchange (also known as parallel tempering), due to the difficulty of weight determination in simulated tempering. Here we propose a simple and fast method to obtain near-optimal weights for simulated tempering, and demonstrate its effectiveness in a molecular dynamics simulation of Ala(10) polypeptide in explicit solvent. We believe simulated tempering now deserves another look.

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What this paper is about

Simulated tempering is a method to enhance simulations of complex systems by periodically raising and lowering the temperature. Despite its advantages, simulated tempering has been overshadowed by its parallel counterpart, replica exchange (also known as parallel tempering), due to the difficulty of weight determination in simulated tempering. Here we propose a simple and fast method to obtain near-optimal weights for simulated tempering, and demonstrate its effectiveness in a molecular dynamics simulation of Ala(10) polypeptide in explicit solvent. We believe simulated tempering now deserves another look.

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Available abstract

Simulated tempering is a method to enhance simulations of complex systems by periodically raising and lowering the temperature. Despite its advantages, simulated tempering has been overshadowed by its parallel counterpart, replica exchange (also known as parallel tempering), due to the difficulty of weight determination in simulated tempering. Here we propose a simple and fast method to obtain near-optimal weights for simulated tempering, and demonstrate its effectiveness in a molecular dynamics simulation of Ala(10) polypeptide in explicit solvent. We believe simulated tempering now deserves another look.

Key concepts: Tempering, Parallel tempering, Replica, Molecular dynamics, Computer science, Simple (philosophy), Raising (metalworking), Statistical physics

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