Molecular simulation models for organic materials (I) a single molecular chain

In order to get simulation models of polymer molecules in molecular simulations, a method to build molecular models of organic materials is proposed. It is consisted of two separate parts, "random walk"and "directional walk". The "random walk" was used to build the models of single molecules with a structure of opening chain; and the "directional walk" was used to build the models of molecules or organic groups with a structure of close chain. The models of molecules with the two kinds of structures were built by combining the two parts of the method. Reasonable molecule configurations were obtained by molecular mechanics simulations. Some representative examples prove that this method is simple, convenient and effective.