2021-09-28T17:01:12Zhttps://nagoya.repo.nii.ac.jp/oaioai:nagoya.repo.nii.ac.jp:000269602021-03-01T10:47:53ZMulti-dimensional multicanonical algorithm, simulated tempering, replica-exchange method, and all thatMitsutake, AyoriMori, YoshiharuOkamoto, Yuko(c) 2010 Published by Elsevier B.V. Open access under CC BY-NC-ND license.Generalized-ensemble algorithmsMulticanonical algorithmSimulated temperingReplica-exchange methodParallel temperingMont CarloMolecular dynamicsWe 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.Elsevier2010-08engjournal articlehttp://hdl.handle.net/2237/00029163https://nagoya.repo.nii.ac.jp/records/26960https://doi.org/10.1016/j.phpro.2010.08.0121875-3892Physics Procedia489105https://nagoya.repo.nii.ac.jp/record/26960/files/S187538921000297X-main.pdfapplication/pdf1.1 MB2018-12-26