Choosing weights for simulated tempering

Sanghyun Park and Vijay S. Pande
Phys. Rev. E 76, 016703 – Published 16 July 2007

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 Ala10 polypeptide in explicit solvent. We believe simulated tempering now deserves another look.

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  • Received 6 April 2007

DOI:https://doi.org/10.1103/PhysRevE.76.016703

©2007 American Physical Society

Authors & Affiliations

Sanghyun Park1 and Vijay S. Pande1,2

  • 1Department of Chemistry, Stanford University, Stanford, California 94305, USA
  • 2Department of Structural Biology, Stanford University, Stanford, California 94305, USA

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Vol. 76, Iss. 1 — July 2007

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