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Evaluation of Atomic Pressure in the Multiple Time-Step Integration Algorithm
http://hdl.handle.net/2237/26597
http://hdl.handle.net/2237/2659762e774ba-d884-4feb-9e0d-1b98fd67cbdd
名前 / ファイル | ライセンス | アクション |
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Item type | 学術雑誌論文 / Journal Article(1) | |||||
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公開日 | 2017-06-07 | |||||
タイトル | ||||||
タイトル | Evaluation of Atomic Pressure in the Multiple Time-Step Integration Algorithm | |||||
言語 | en | |||||
著者 |
Andoh, Yoshimichi
× Andoh, Yoshimichi× Yoshii, Noriyuki× Yamada, Atsushi× Okazaki, Susumu |
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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: [Y. Andoh, N. Yoshii, A. Yamada, S. Okazaki. J. Comput. Chem. 2017, 38, 704–713. DOI: 10.1002/jcc.24731], which has been published in final form at [http://doi.org/10.1002/jcc.24731]. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Self-Archiving. | |||||
抄録 | ||||||
内容記述タイプ | Abstract | |||||
内容記述 | In molecular dynamics (MD) calculations, reduction in calculation time per MD loop is essential. A multiple time-step (MTS) integration algorithm, the RESPA (Tuckerman and Berne, J. Chem. Phys. 1992, 97, 1990–2001), enables reductions in calculation time by decreasing the frequency of time-consuming long-range interaction calculations. However, the RESPA MTS algorithm involves uncertainties in evaluating the atomic interaction-based pressure (i.e., atomic pressure) of systems with and without holonomic constraints. It is not clear which intermediate forces and constraint forces in the MTS integration procedure should be used to calculate the atomic pressure. In this article, we propose a series of equations to evaluate the atomic pressure in the RESPA MTS integration procedure on the basis of its equivalence to the Velocity-Verlet integration procedure with a single time step (STS). The equations guarantee time-reversibility even for the system with holonomic constrants. Furthermore, we generalize the equations to both (i) arbitrary number of inner time steps and (ii) arbitrary number of force components (RESPA levels). The atomic pressure calculated by our equations with the MTS integration shows excellent agreement with the reference value with the STS, whereas pressures calculated using the conventional ad hoc equations deviated from it. Our equations can be extended straightforwardly to the MTS integration algorithm for the isothermal NVT and isothermal–isobaric NPT ensembles. | |||||
言語 | en | |||||
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出版者 | Wiley | |||||
言語 | en | |||||
言語 | ||||||
言語 | eng | |||||
資源タイプ | ||||||
資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||
資源タイプ | 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.24731 | |||||
ISSN | ||||||
収録物識別子タイプ | PISSN | |||||
収録物識別子 | 0192-8651 | |||||
書誌情報 |
en : Journal of Computational Chemistry 巻 38, 号 10, p. 704-713, 発行日 2017-04-15 |
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著者版フラグ | ||||||
値 | author | |||||
URI | ||||||
識別子 | http://doi.org/10.1002/jcc.24731 | |||||
識別子タイプ | DOI | |||||
URI | ||||||
識別子 | http://hdl.handle.net/2237/26597 | |||||
識別子タイプ | HDL |