Entropic sampling of freely-rotating polymer chains

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.