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Volume 16 (1) 2010, 29-35

Parallel-Tempering Monte-Carlo Simulation with Feedback-Optimized Algorithm Applied to a Coil-to-Globule Transition of a Lattice Homopolymer

Lewandowski Krzysztof, Knychała Piotr, Banaszak Michał *

Faculty of Physics, A. Mickiewicz University
ul. Umultowska 85, 61-614 Poznan, Poland
*e-mail: mbanasz@amu.edu.pl
http://www.simgroup.amu.edu.pl

Received:

Received: 15 March 2010; revised: 21 April 2010; accepted: 23 April 2010; published online: 4 May 2010

DOI:   10.12921/cmst.2010.16.01.29-35

OAI:   oai:lib.psnc.pl:712

Abstract:

We present a study of the parallel tempering (replica exchange) Monte Carlo method, with special focus on the feedbackoptimized parallel tempering algorithm, used for generating an optimal set of simulation temperatures. This method is applied to a lattice simulation of a homopolymer chain undergoing a coil-to-globule transition upon cooling. We select the optimal number of replicas for different chain lengths, N = 25, 50 and 75, using replica’s round-trip time in temperature space, in order to determine energy, specific heat, and squared end-to-end distance of the homopolymer chain for the selected temperatures. We also evaluate relative merits of this optimization method.

Key words:

feedback-optimized, Monte Carlo, parallel tempering, polymer, replica exchange, single chain

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