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  1. B100 理学部/理学研究科
  2. B100a 雑誌掲載論文
  3. 学術雑誌

On the use of mass scaling for stable and efficient simulated tempering with molecular dynamics

http://hdl.handle.net/2237/25096
67a87d37-72a0-4b22-a63b-e9301e920e60
名前 / ファイル ライセンス アクション
MSSTtoJCC_Authors-final-version.pdf MSSTtoJCC_Authors-final-version.pdf ファイル公開:2017/08/05 (874.9 kB)
Item type 学術雑誌論文 / Journal Article(1)
公開日 2016-11-24
タイトル
タイトル On the use of mass scaling for stable and efficient simulated tempering with molecular dynamics
著者 Nagai, Tetsuro

× Nagai, Tetsuro

WEKO 67464

Nagai, Tetsuro

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Pantelopulos, George A.

× Pantelopulos, George A.

WEKO 67465

Pantelopulos, George A.

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Takahashi, Takuya

× Takahashi, Takuya

WEKO 67466

Takahashi, Takuya

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Straub, John E.

× Straub, John E.

WEKO 67467

Straub, John E.

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権利
権利情報 "This is the peer reviewed version of the following article: [Journal of Computational Chemistry. v.37, n.21, 2016, p.2017-2028], which has been published in final form at [http://doi.org/10.1002/anie.201601958]. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Self-Archiving."
抄録
内容記述 Simulated tempering (ST) is a generalized-ensemble algorithm that employs trajectories exploring a range of temperatures to effectively sample rugged energy landscapes. When implemented using the molecular dynamics method, ST can require the use of short time steps for ensuring the stability of trajectories at high temperatures. To address this shortcoming, a mass-scaling ST (MSST) method is presented in which the particle mass is scaled in proportion to the temperature. Mass scaling in the MSST method leads to velocity distributions that are independent of temperature and eliminates the need for velocity scaling after the accepted temperature updates that are required in conventional ST simulations. The homogeneity in time scales with changing temperature improves the stability of simulations and allows for the use of longer time steps at high temperatures. As a result, the MSST is found to be more efficient than the standard ST method, particularly for cases in which a large temperature range is employed.
内容記述タイプ Abstract
出版者
出版者 Wiley
言語
言語 eng
資源タイプ
資源タイプresource http://purl.org/coar/resource_type/c_6501
タイプ journal article
ISSN
収録物識別子タイプ ISSN
収録物識別子 1096-987X
書誌情報 Journal of Computational Chemistry

巻 37, 号 21, p. 2017-2028, 発行日 2016-08-05
著者版フラグ
値 author
URI
識別子 http://doi.org/10.1002/jcc.24430
識別子タイプ DOI
URI
識別子 http://hdl.handle.net/2237/25096
識別子タイプ HDL
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