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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

Explicit symplectic integrators of molecular dynamics algorithms for rigid-body molecules in the canonical, isobaric-isothermal, and related ensembles

http://hdl.handle.net/2237/00029127
http://hdl.handle.net/2237/00029127
a7d7d9b4-5149-44da-9eb8-74471fc4eaf7
名前 / ファイル ライセンス アクション
1_2434972.pdf 1_2434972 (378.9 kB)
Item type 学術雑誌論文 / Journal Article(1)
公開日 2018-12-21
タイトル
タイトル Explicit symplectic integrators of molecular dynamics algorithms for rigid-body molecules in the canonical, isobaric-isothermal, and related ensembles
言語 en
著者 Okumura, Hisashi

× Okumura, Hisashi

WEKO 88219

en Okumura, Hisashi

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Itoh, Satoru G.

× Itoh, Satoru G.

WEKO 88220

en Itoh, Satoru G.

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Okamoto, Yuko

× Okamoto, Yuko

WEKO 88221

en Okamoto, Yuko

Search repository
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 Copyright 2007 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing.The following article appeared in (The Journal of Chemical Physics. v.126, n.8, 2007, p.084103) and may be found at (http://dx.doi.org/10.1063/1.2434972).
抄録
内容記述 The authors propose explicit symplectic integrators of molecular dynamics (MD) algorithms for rigid-body molecules in the canonical and isobaric-isothermal ensembles. They also present a symplectic algorithm in the constant normal pressure and lateral surface area ensemble and that combined with the Parrinello-Rahman algorithm. Employing the symplectic integrators for MD algorithms, there is a conserved quantity which is close to Hamiltonian. Therefore, they can perform a MD simulation more stably than by conventional nonsymplectic algorithms. They applied this algorithm to a TIP3P pure water system at 300K and compared the time evolution of the Hamiltonian with those by the nonsymplectic algorithms. They found that the Hamiltonian was conserved well by the symplectic algorithm even for a time step of 4fs. This time step is longer than typical values of 0.5–2fs which are used by the conventional nonsymplectic algorithms.
言語 en
内容記述タイプ Abstract
出版者
言語 en
出版者 AIP Publishing
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 VoR
出版タイプResource http://purl.org/coar/version/c_970fb48d4fbd8a85
DOI
関連タイプ isVersionOf
識別子タイプ DOI
関連識別子 https://doi.org/10.1063/1.2434972
ISSN(print)
収録物識別子タイプ PISSN
収録物識別子 0021-9606
書誌情報 en : The Journal of Chemical Physics

巻 126, 号 8, p. 084103, 発行日 2007-02-28
著者版フラグ
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