{"created":"2021-03-01T06:34:53.190305+00:00","id":26924,"links":{},"metadata":{"_buckets":{"deposit":"b111ce9a-4e4f-49c5-8c39-7381ed3cb84e"},"_deposit":{"id":"26924","owners":[],"pid":{"revision_id":0,"type":"depid","value":"26924"},"status":"published"},"_oai":{"id":"oai:nagoya.repo.nii.ac.jp:00026924","sets":["336:695:696"]},"author_link":["88219","88220","88221"],"item_10_biblio_info_6":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2007-02-28","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"8","bibliographicPageStart":"084103","bibliographicVolumeNumber":"126","bibliographic_titles":[{"bibliographic_title":"The Journal of Chemical Physics","bibliographic_titleLang":"en"}]}]},"item_10_description_4":{"attribute_name":"抄録","attribute_value_mlt":[{"subitem_description":"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.","subitem_description_language":"en","subitem_description_type":"Abstract"}]},"item_10_publisher_32":{"attribute_name":"出版者","attribute_value_mlt":[{"subitem_publisher":"AIP Publishing","subitem_publisher_language":"en"}]},"item_10_relation_11":{"attribute_name":"DOI","attribute_value_mlt":[{"subitem_relation_type":"isVersionOf","subitem_relation_type_id":{"subitem_relation_type_id_text":"https://doi.org/10.1063/1.2434972","subitem_relation_type_select":"DOI"}}]},"item_10_rights_12":{"attribute_name":"権利","attribute_value_mlt":[{"subitem_rights":"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).","subitem_rights_language":"en"}]},"item_10_select_15":{"attribute_name":"著者版フラグ","attribute_value_mlt":[{"subitem_select_item":"publisher"}]},"item_10_source_id_61":{"attribute_name":"ISSN（print）","attribute_value_mlt":[{"subitem_source_identifier":"0021-9606","subitem_source_identifier_type":"PISSN"}]},"item_1615787544753":{"attribute_name":"出版タイプ","attribute_value_mlt":[{"subitem_version_resource":"http://purl.org/coar/version/c_970fb48d4fbd8a85","subitem_version_type":"VoR"}]},"item_access_right":{"attribute_name":"アクセス権","attribute_value_mlt":[{"subitem_access_right":"open access","subitem_access_right_uri":"http://purl.org/coar/access_right/c_abf2"}]},"item_creator":{"attribute_name":"著者","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"Okumura, Hisashi","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"88219","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Itoh, Satoru G.","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"88220","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Okamoto, Yuko","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"88221","nameIdentifierScheme":"WEKO"}]}]},"item_files":{"attribute_name":"ファイル情報","attribute_type":"file","attribute_value_mlt":[{"accessrole":"open_date","date":[{"dateType":"Available","dateValue":"2018-12-21"}],"displaytype":"detail","filename":"1_2434972.pdf","filesize":[{"value":"378.9 kB"}],"format":"application/pdf","licensetype":"license_note","mimetype":"application/pdf","url":{"label":"1_2434972","objectType":"fulltext","url":"https://nagoya.repo.nii.ac.jp/record/26924/files/1_2434972.pdf"},"version_id":"f63568cd-b8f9-4e78-af5d-4cbebad6f9ad"}]},"item_language":{"attribute_name":"言語","attribute_value_mlt":[{"subitem_language":"eng"}]},"item_resource_type":{"attribute_name":"資源タイプ","attribute_value_mlt":[{"resourcetype":"journal article","resourceuri":"http://purl.org/coar/resource_type/c_6501"}]},"item_title":"Explicit symplectic integrators of molecular dynamics algorithms for rigid-body molecules in the canonical, isobaric-isothermal, and related ensembles","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"Explicit symplectic integrators of molecular dynamics algorithms for rigid-body molecules in the canonical, isobaric-isothermal, and related ensembles","subitem_title_language":"en"}]},"item_type_id":"10","owner":"1","path":["696"],"pubdate":{"attribute_name":"PubDate","attribute_value":"2018-12-21"},"publish_date":"2018-12-21","publish_status":"0","recid":"26924","relation_version_is_last":true,"title":["Explicit symplectic integrators of molecular dynamics algorithms for rigid-body molecules in the canonical, isobaric-isothermal, and related ensembles"],"weko_creator_id":"1","weko_shared_id":-1},"updated":"2023-01-16T04:17:35.173458+00:00"}