Multi-dimensional multicanonical algorithm, simulated tempering, replica-exchange method, and all that
抄録
We discuss multi-dimensional generalizations of 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 with a coupling constant λ. We then perform a multi-dimensional multicanonical simulation where a random walk in E0 and V space is realized. We can alternately perform a multi-dimensional simulated-tempering simulation where a random walk in temperature T and parameter λ is realized. The results of the multi-dimensional replica-exchange simulations can be used to determine the weight factors for these multi-dimensional multicanonical and simulated tempering simulations. Two examples of the above methods are presented for biomoleculr systems where the parameter λ corresponds to the solvation parameter and the pressure. In the former, a random walk in the conformational energy and solvation free energy is performed, and in the latter, a random walk in the potential energy and volume is realized.
収録刊行物
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- Physics Procedia
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Physics Procedia 4 89-105, 2010-08
Elsevier
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詳細情報 詳細情報について
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- CRID
- 1050564288767222912
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- NII論文ID
- 120006545938
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- HANDLE
- 2237/00029163
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- ISSN
- 18753892
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- 本文言語コード
- en
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- 資料種別
- journal article
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- データソース種別
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- IRDB
- CiNii Articles