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

• Autorzy: Lewandowski K. , Knychała P. , Banaszak M.
• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

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

• Wydawca: Institute of Bioorganic Chemistry Scientific Publishers OWN, Polish Academy of Sciences
• Czasopismo: Computational Methods in Science and Technology
• Rocznik: 2010
• Tom: Vol. 16, No. 1
• Strony: 29--35
• Opis fizyczny: Bibliogr. 16 poz., rys.

Twórcy

autor

Lewandowski K.

autor

Knychała P.

autor

Banaszak M.

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

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