Selection of temperature intervals for parallel-tempering simulations

Aminata Kone; David A. Kofke

doi:10.1063/1.1917749

Selection of temperature intervals for parallel-tempering simulations

Aminata Kone
, David A. Kofke

Department of Chemical and Biological Engineering

SUNY Buffalo

Research output: Contribution to journal › Article › peer-review

152 Scopus citations

Abstract

The criterion for selecting temperature intervals in parallel-tempering molecular simulations was discussed. The replica-exchange simulations were conducted using multiple phases spread across a range of temperatures. There is no specified upper limit to the temperature range. The results indicated that the temperatures in a parallel-tempering scheme should be set such that about 20% of all the swap attempts are accepted.

Original language	English
Article number	206101
Journal	Journal of Chemical Physics
Volume	122
Issue number	20
DOIs	https://doi.org/10.1063/1.1917749
State	Published - May 22 2005

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10.1063/1.1917749

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title = "Selection of temperature intervals for parallel-tempering simulations",

abstract = "The criterion for selecting temperature intervals in parallel-tempering molecular simulations was discussed. The replica-exchange simulations were conducted using multiple phases spread across a range of temperatures. There is no specified upper limit to the temperature range. The results indicated that the temperatures in a parallel-tempering scheme should be set such that about 20\% of all the swap attempts are accepted.",

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AB - The criterion for selecting temperature intervals in parallel-tempering molecular simulations was discussed. The replica-exchange simulations were conducted using multiple phases spread across a range of temperatures. There is no specified upper limit to the temperature range. The results indicated that the temperatures in a parallel-tempering scheme should be set such that about 20% of all the swap attempts are accepted.

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U2 - 10.1063/1.1917749

DO - 10.1063/1.1917749

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JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

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Selection of temperature intervals for parallel-tempering simulations

Abstract

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