Geodesic
Entropic sampling of freely-rotating polymer chains
Numerical methods and programming, Tome 7 (2006) no. 4, pp. 310-322

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In this paper we discuss some simulation results of freely-rotating models for polymer chains. Computer modeling was carried out by Monte Carlo methods within the Wang-Landau algorithm. For models of n-alkanes and polypeptides (polyglycines), distribution energy functions were obtained. They allowed us to calculate canonical values of internal energy, heat capacity and excess entropy, average radius of inertia, and end-to-end distance. For n-alkanes we used parameters of the OPLS force field, whereas for polyglycines we used parameters of the CHARMM force field.
Keywords: Monte-Carlo methods, Wang-Landau algorithm, polymers, polypeptides, thermodynamics, force field.
Mots-clés : simulation 
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     title = {Entropic sampling of freely-rotating polymer chains},
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A. A. Yurchenko; P. N. Vorontsov-Velyaminov. Entropic sampling of freely-rotating polymer chains. Numerical methods and programming, Tome 7 (2006) no. 4, pp. 310-322. http://geodesic.mathdoc.fr/item/VMP_2006_7_4_a2/