Molecular Dynamisc Simulation of Polyelectrolites

We carried out simulations of a polymer chain using molecular dynamics algorythm. As a model we used a three-dimensional set monomers (electrically charged material points) connected with its nearest neighbours by harmonic potential. Additionally all pairs of segments interacts by the Lennard-Jones (LJ) and Coulomb forces. The aim of the simulation was to determine chain conformation and other basic properties like radius of gyration and moment of inertia for various polymer length and electric charge distribution.Presented model could be alternative tool for structure prediction to typically used ones based on AMBER 99 [1] or another advanced force field.