Entropic sampling of freely-rotating polymer chains

Authors

  • A.A. Yurchenko
  • P.N. Vorontsov-Velyaminov

Keywords:

Монте-Карло
моделирование
алгоритм Ванга-Ландау
полимеры
полипептиды
термодинамика

Abstract

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.

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Published

2006-11-29

Issue

Vol. 7 (2006): Issue 4.

Section

Section 1. Numerical methods and applications

Authors

A.A. Yurchenko

St Petersburg University,
Faculty of Physics

P.N. Vorontsov-Velyaminov

St Petersburg University,
Faculty of Physics

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