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Replica-exchange multicanonical and multicanonical replica-exchange Monte Carlo simulations of peptides. I. Formulation and benchmark test
http://hdl.handle.net/2237/00029121
http://hdl.handle.net/2237/00029121b0540482-7960-435d-89ce-b3d673fcf691
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
1_1555847 (351.3 kB)
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| Item type | 学術雑誌論文 / Journal Article(1) | |||||
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| 公開日 | 2018-12-17 | |||||
| タイトル | ||||||
| タイトル | Replica-exchange multicanonical and multicanonical replica-exchange Monte Carlo simulations of peptides. I. Formulation and benchmark test | |||||
| 言語 | en | |||||
| 著者 |
Mitsutake, Ayori
× Mitsutake, Ayori× Sugita, Yuji× Okamoto, Yuko |
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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 | Copyright 2003 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.118, n.14, 2003, p.6664-6675) and may be found at (http://dx.doi.org/10.1063/1.1555847). | |||||
| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | The replica-exchange multicanonical algorithm and the multicanonical replica-exchange method for molecular dynamics simulations have recently been developed. In the former method the multicanonical weight factor is determined from a short replica-exchange simulation with the multiple-histogram reweighting techniques. A long multicanonical production run with high statistics is then performed with this weight factor. In this method, the process of determining the multicanonical weight factor is faster and simpler than that in the usual iterative determination. The multicanonical replica-exchange method is a further extension of the first in which a replica-exchange multicanonical simulation is performed with a small number of replicas. In this paper, we give the formulations of these two methods for Monte Carlo simulations and demonstrate the effectiveness of these algorithms for a penta peptide in the gas phase. | |||||
| 言語 | en | |||||
| 出版者 | ||||||
| 出版者 | AIP Publishing | |||||
| 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 | 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/10.1063/1.1555847 | |||||
| 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 118, 号 14, p. 6664-6675, 発行日 2003-04-08 |
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| 著者版フラグ | ||||||
| 値 | publisher | |||||
