Commun. Comput. Phys., 12 (2012), pp. 1293-1306.


Parallel Tempering Simulation on Generalized Canonical Ensemble

Shun Xu 1, Xin Zhou 2*, Zhong-Can Ou-Yang 3

1 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.
2 College of Physical Sciences, Graduate University of Chinese Academy of Sciences, Beijing 100190, China; Asia Pacific Center for Theoretical Physics, Pohang, Gyeongbuk 790784, Korea.
3 Institute of Theoretical Physics, Chinese Academy of Sciences, Beijing 100190, China.

Received 12 August 2011; Accepted (in revised version) 20 January 2012
Available online 8 May 2012
doi:10.4208/cicp.120811.200112a

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.


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PACS: 02.70.Tt, 05.10.Ln, 05.50.+q
Key words: Parallel tempering, generalized canonical ensemble, enhanced sampling, Potts model.

*Corresponding author.
Email: alwintsui@gmail.com (S. Xu), xzhou@gucas.ac.cn (X. Zhou), oy@itp.ac.cn (Z.-C. Ou-Yang)
 

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