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arXiv · 1602.02088

Simulation of Macromolecular Liquids with the Adaptive Resolution Molecular Dynamics Technique

Jan Henning Peters·Rupert Klein·Luigi Delle Site
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Abstract

We extend the application of the adaptive resolution technique (AdResS) to liquid systems composed of alkane chains of different lengths. The aim of the study is to develop and test the modifications of AdResS required in order to handle the change of representation of large molecules. The robustness of the approach is shown by calculating several relevant structural properties and comparing them with the results of full atomistic simulations. The extended scheme represents a robust prototype for the simulation of macromolecular systems of interest in several fields, from material science to biophysics.

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Jan Henning Peters, Rupert Klein, Luigi Delle Site. 2016-02-05. Simulation of Macromolecular Liquids with the Adaptive Resolution Molecular Dynamics Technique. https://doi.org/10.1103/physreve.94.023309

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