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Parallel Tempering Simulation on Generalized Canonical Ensemble

Published online by Cambridge University Press:  20 August 2015

Shun Xu ,
Xin Zhou  and
Zhong-Can Ou-Yang
Shun Xu*
Affiliation:
School of Computer Science and Engineering and Guangdong Key Laboratory of Computer Network, South China University of Technology, Guangzhou 510641, China College of Physical Sciences, Graduate University of Chinese Academy of Sciences, Beijing 100190, China Asia Pacific Center for Theoretical Physics, Pohang, Gyeongbuk 790784, Korea
Xin Zhou*
Affiliation:
College of Physical Sciences, Graduate University of Chinese Academy of Sciences, Beijing 100190, China Asia Pacific Center for Theoretical Physics, Pohang, Gyeongbuk 790784, Korea
Zhong-Can Ou-Yang*
Affiliation:
Institute of Theoretical Physics, Chinese Academy of Sciences, Beijing 100190, China
*
Email address:alwintsui@gmail.com
Corresponding author.Email address:xzhou@gucas.ac.cn
Email address:oy@itp.ac.cn
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Abstract

Parallel tempering simulation is widely used in enhanced sampling of systems with complex energy surfaces. We hereby introduce generalized canonical ensemble (GCE) instead of the usual canonical ensemble into the parallel tempering to further improve abilities of the simulation technique. GCE utilizes an adapted weight function to obtain a unimodal energy distribution even in phase-coexisting region and then the parallel tempering on GCE yields the steady swap acceptance rates (SARs) instead of the fluctuated SARs in that on canonical ensemble. With the steady SARs, we can facilitate assign the parameters of the parallel tempering simulation to more efficiently reach equilibrium among different phases. We illustrate the parallel tempering simulation on GCE in the phase-coexisting region of 2-dimensional Potts model, a benchmark system for new simulation method developing. The result indicates that the new parallel tempering method is more efficient to estimate statistical quantities (i.e., to sample the conformational space) than the normal parallel tempering, specially in phase-coexisting regions of larger systems.

Keywords

02.70.Tt05.10.Ln05.50.+qParallel temperinggeneralized canonical ensembleenhanced samplingPotts model
Type
Research Article
Information
Communications in Computational Physics , Volume 12 , Issue 5 , November 2012 , pp. 1293 - 1306
Copyright
Copyright © Global Science Press Limited 2012

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