Please use this identifier to cite or link to this item:
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.
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

Files in This Item:
File Description SizeFormat 
Optimization of replica exchange temperature.pdf939.94 kBAdobe PDFThumbnail

Citations 50

Updated on Mar 21, 2023

Web of ScienceTM
Citations 50

Updated on Mar 19, 2023

Page view(s)

Updated on Mar 24, 2023

Download(s) 50

Updated on Mar 24, 2023

Google ScholarTM




Items in DR-NTU are protected by copyright, with all rights reserved, unless otherwise indicated.