Please use this identifier to cite or link to this item: https://hdl.handle.net/10356/136890
Title: Optimization of replica exchange temperature ladder under the well-tempered ensemble
Authors: Liu, Yang
Li, Weifeng
Mu, Yuguang
Keywords: Science::Biological sciences
Issue Date: 2018
Source: Liu, Y., Li, W., & Mu, Y. (2018). Optimization of replica exchange temperature ladder under the well-tempered ensemble. Chemical Physics Letters, 711, 66-72. doi:10.1016/j.cplett.2018.09.036
Journal: Chemical Physics Letters
Abstract: Selection of temperature sequence and bias factor is a critical step for the preparation of Parallel Tempering simulations in a Well-Tempered Ensemble (PT-WTE). We provide a scheme in this study to generate the temperature sequence and the corresponding bias factor optimally. The number of replicas for a complete coverage of a specific temperature range is adjustable in this scheme, while keeping the average acceptance probability (AAP) between neighboring replica-pairs unchanged. Two series of PT-WTE simulations were tested with the number of replicas as 16 and 8 respectively. This work leads to a better understanding and application of PT-WTE simulations.
URI: https://hdl.handle.net/10356/136890
ISSN: 0009-2614
DOI: 10.1016/j.cplett.2018.09.036
Rights: © 2018 Elsevier B.V. All rights reserved. This paper was published in Chemical Physics Letters and is made available with permission of Elsevier B.V.
Fulltext Permission: open
Fulltext Availability: With Fulltext
Appears in Collections:SBS Journal Articles

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