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

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Lewandowski K. , Knychała P. , Banaszak M.

Computational Methods in Science and Technology

2010

tom Vol. 16, No. 1

29-35

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.

Simulation of Ionic Copolymers by Molecular Dynamics

100%

Dzięcielski M. , Knychała P. , Banaszak M.

Computational Methods in Science and Technology

2016

tom Vol. 22, No. 4

187--196

Using GROMACS (a molecular dynamics package) we simulate ionic copolymers and compare the numerical results with those obtained by the lattice Monte Carlo simulations. While the results are qualitatively similar for both methods, the simulation times are significantly longer for the molecular dynamics simulations than those for the corresponding Monte Carlo runs