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On the use of mass scaling for stable and efficient simulated tempering with molecular dynamics
http://hdl.handle.net/2237/25096
http://hdl.handle.net/2237/2509667a87d37-72a0-4b22-a63b-e9301e920e60
名前 / ファイル | ライセンス | アクション |
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MSSTtoJCC_Authors-final-version.pdf ファイル公開:2017/08/05 (874.9 kB)
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Item type | 学術雑誌論文 / Journal Article(1) | |||||
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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 | |||||
言語 | en | |||||
著者 |
Nagai, Tetsuro
× Nagai, Tetsuro× Pantelopulos, George A.× Takahashi, Takuya× Straub, John E. |
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アクセス権 | ||||||
アクセス権 | open access | |||||
アクセス権URI | http://purl.org/coar/access_right/c_abf2 | |||||
権利 | ||||||
言語 | en | |||||
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. | |||||
言語 | en | |||||
内容記述タイプ | Abstract | |||||
出版者 | ||||||
言語 | en | |||||
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 | |||||
出版タイプ | ||||||
出版タイプ | AM | |||||
出版タイプResource | http://purl.org/coar/version/c_ab4af688f83e57aa | |||||
DOI | ||||||
関連タイプ | isVersionOf | |||||
識別子タイプ | DOI | |||||
関連識別子 | https://doi.org/10.1002/jcc.24430 | |||||
ISSN | ||||||
収録物識別子タイプ | PISSN | |||||
収録物識別子 | 1096-987X | |||||
書誌情報 |
en : Journal of Computational Chemistry 巻 37, 号 21, p. 2017-2028, 発行日 2016-08-05 |
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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 |