{"_buckets": {"deposit": "70011a16-c744-4f40-91c6-524031c1de15"}, "_deposit": {"id": "10779", "owners": [], "pid": {"revision_id": 0, "type": "depid", "value": "10779"}, "status": "published"}, "_oai": {"id": "oai:nagoya.repo.nii.ac.jp:00010779"}, "item_10_biblio_info_6": {"attribute_name": "\u66f8\u8a8c\u60c5\u5831", "attribute_value_mlt": [{"bibliographicIssueDates": {"bibliographicIssueDate": "2009-06-04", "bibliographicIssueDateType": "Issued"}, "bibliographicIssueNumber": "21", "bibliographicPageEnd": "214105", "bibliographicPageStart": "214105", "bibliographicVolumeNumber": "130", "bibliographic_titles": [{"bibliographic_title": "THE JOURNAL OF CHEMICAL PHYSICS"}]}]}, "item_10_description_4": {"attribute_name": "\u6284\u9332", "attribute_value_mlt": [{"subitem_description": "We give general formulations of the multidimensional multicanonical algorithm, simulated tempering, and replica-exchange method.We generalize the original potential energy function E0 by adding any physical quantity V of interest as a new energy term. These multidimensional generalized-ensemble algorithms then perform a random walk not only in E0 space but also in V space. Among the three algorithms, the replica-exchange method is the easiest to perform because the weight factor is just a product of regular Boltzmann-like factors, while the weight factors for the multicanonical algorithm and simulated tempering are not a priori known. We give a simple procedure for obtaining the weight factors for these two latter algorithms, which uses a short replica-exchange simulation and the multiple-histogram reweighting techniques. As an example of applications of these algorithms, we have performed a two-dimensional replica-exchange simulation and a two-dimensional simulated-tempering simulation using an  -helical peptide system. From these simulations, we study the helix-coil transitions of the peptide in gas phase and in aqueous solution. \u00a9 2009 American Institute of Physics.", "subitem_description_type": "Abstract"}]}, "item_10_identifier_60": {"attribute_name": "URI", "attribute_value_mlt": [{"subitem_identifier_type": "HDL", "subitem_identifier_uri": "http://hdl.handle.net/2237/12622"}, {"subitem_identifier_type": "DOI", "subitem_identifier_uri": "http://dx.doi.org/10.1063/1.3127783"}]}, "item_10_publisher_32": {"attribute_name": "\u51fa\u7248\u8005", "attribute_value_mlt": [{"subitem_publisher": "American Institite of Physics"}]}, "item_10_rights_12": {"attribute_name": "\u6a29\u5229", "attribute_value_mlt": [{"subitem_rights": "Copyright (2009) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics."}]}, "item_10_select_15": {"attribute_name": "\u8457\u8005\u7248\u30d5\u30e9\u30b0", "attribute_value_mlt": [{"subitem_select_item": "publisher"}]}, "item_10_source_id_7": {"attribute_name": "ISSN", "attribute_value_mlt": [{"subitem_source_identifier": "0021-9606", "subitem_source_identifier_type": "ISSN"}]}, "item_10_text_14": {"attribute_name": "\u30d5\u30a9\u30fc\u30de\u30c3\u30c8", "attribute_value_mlt": [{"subitem_text_value": "application/pdf"}]}, "item_creator": {"attribute_name": "\u8457\u8005", "attribute_type": "creator", "attribute_value_mlt": [{"creatorNames": [{"creatorName": "Mitsutake, Ayori"}], "nameIdentifiers": [{"nameIdentifier": "32371", "nameIdentifierScheme": "WEKO"}]}, {"creatorNames": [{"creatorName": "Okamoto, Yuko"}], "nameIdentifiers": [{"nameIdentifier": "32372", "nameIdentifierScheme": "WEKO"}]}]}, "item_files": {"attribute_name": "\u30d5\u30a1\u30a4\u30eb\u60c5\u5831", "attribute_type": "file", "attribute_value_mlt": [{"accessrole": "open_date", "date": [{"dateType": "Available", "dateValue": "2018-02-20"}], "displaytype": "detail", "download_preview_message": "", "file_order": 0, "filename": "JChemPhys_130_214105.pdf", "filesize": [{"value": "1.5 MB"}], "format": "application/pdf", "future_date_message": "", "is_thumbnail": false, "licensetype": "license_free", "mimetype": "application/pdf", "size": 1500000.0, "url": {"label": "JChemPhys_130_214105.pdf", "url": "https://nagoya.repo.nii.ac.jp/record/10779/files/JChemPhys_130_214105.pdf"}, "version_id": "e377db9d-078e-4789-a16b-5aab3bb16126"}]}, "item_keyword": {"attribute_name": "\u30ad\u30fc\u30ef\u30fc\u30c9", "attribute_value_mlt": [{"subitem_subject": "molecular electronic states", "subitem_subject_scheme": "Other"}, {"subitem_subject": "organic compounds", "subitem_subject_scheme": "Other"}, {"subitem_subject": "potential energy functions", "subitem_subject_scheme": "Other"}]}, "item_language": {"attribute_name": "\u8a00\u8a9e", "attribute_value_mlt": [{"subitem_language": "eng"}]}, "item_resource_type": {"attribute_name": "\u8cc7\u6e90\u30bf\u30a4\u30d7", "attribute_value_mlt": [{"resourcetype": "journal article", "resourceuri": "http://purl.org/coar/resource_type/c_6501"}]}, "item_title": "Multidimensional generalized-ensemble algorithms for complex systems", "item_titles": {"attribute_name": "\u30bf\u30a4\u30c8\u30eb", "attribute_value_mlt": [{"subitem_title": "Multidimensional generalized-ensemble algorithms for complex systems"}]}, "item_type_id": "10", "owner": "1", "path": ["336/695/696"], "permalink_uri": "http://hdl.handle.net/2237/12622", "pubdate": {"attribute_name": "\u516c\u958b\u65e5", "attribute_name_i18n": "\u516c\u958b\u65e5", "attribute_value": "2010-01-20"}, "publish_date": "2010-01-20", "publish_status": "0", "recid": "10779", "relation": {}, "relation_version_is_last": true, "title": ["Multidimensional generalized-ensemble algorithms for complex systems"], "weko_shared_id": 3}