Multi-dimensional multicanonical algorithm, simulated tempering, replica-exchange method, and all that

Ayori Mitsutake, Yoshiharu Mori, Yuko Okamoto

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

We discuss multi-dimensional generalizations of multicanonical algorithm, simulated tempering, and replica-exchange method. We generalize the original potential energy function E0 by adding any physical quantity V of interest as a new energy term with a coupling constant λ. We then perform a multi-dimensional multicanonical simulation where a random walk in E 0 and V space is realized. We can alternately perform a multi-dimensional simulated-tempering simulation where a random walk in temperature T and parameter λ is realized. The results of the multi-dimensional replica-exchange simulations can be used to determine the weight factors for these multi-dimensional multicanonical and simulated tempering simulations. Two examples of the above methods are presented for biomoleculr systems where the parameter λ corresponds to the solvation parameter and the pressure. In the former, a random walk in the conformational energy and solvation free energy is performed, and in the latter, a random walk in the potential energy and volume is realized.

Original languageEnglish
Pages (from-to)89-105
Number of pages17
JournalPhysics Procedia
Volume4
DOIs
Publication statusPublished - 2010 Jan 1

Keywords

  • Generalized-ensemble algorithms
  • Molecular dynamics
  • Mont Carlo
  • Multicanonical algorithm
  • Parallel tempering
  • Replica-exchange method
  • Simulated tempering

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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