Replica-exchange simulated tempering method for simulations of frustrated systems

Ayori Mitsutake, Yuko Okamoto

Research output: Contribution to journalArticle

72 Citations (Scopus)

Abstract

We propose a new method for the determination of the weight factor for the simulated tempering method. In this method a short replica-exchange simulation is performed and the simulated tempering weight factor is obtained by the multiple-histogram reweighting techniques. The new algorithm is particularly useful for studying frustrated systems with rough energy landscape where the determination of the simulated tempering weight factor by the usual iterative process becomes very difficult. The effectiveness of the method is illustrated by taking an example for protein folding.

Original languageEnglish
Pages (from-to)131-138
Number of pages8
JournalChemical Physics Letters
Volume332
Issue number1-2
Publication statusPublished - 2000 Dec 15
Externally publishedYes

Fingerprint

weight (mass)
tempering
Tempering
replicas
Protein folding
simulation
histograms
folding
proteins
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

Replica-exchange simulated tempering method for simulations of frustrated systems. / Mitsutake, Ayori; Okamoto, Yuko.

In: Chemical Physics Letters, Vol. 332, No. 1-2, 15.12.2000, p. 131-138.

Research output: Contribution to journalArticle

Mitsutake, Ayori ; Okamoto, Yuko. / Replica-exchange simulated tempering method for simulations of frustrated systems. In: Chemical Physics Letters. 2000 ; Vol. 332, No. 1-2. pp. 131-138.
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