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arXiv · 1410.3778

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

Krzysztof Lewandowski·Piotr Knychala·Michal Banaszak
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Abstract

We present a study of the parallel tempering (replica exchange) Monte Carlo method, with special focus on the feedback-optimized 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 hopolymer chain for the selected temperatures. We also evaluate relative merits of this optimization method.

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Krzysztof Lewandowski, Piotr Knychala, Michal Banaszak. 2014-10-14. Parallel-Tempering Monte-Carlo Simulation with Feedback-Optimized Algorithm Applied to a Coil-to-Globule Transition of a Lattice Homopolymer. https://arxiv.org/abs/1410.3778

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