Dynamic simulation of molecular and ionic materials

Abstract

Two new programs perform molecular dynamics simulations on molecular and ionic materials, respectively. The first simulates systems of small molecules, treated dynamically as rigid bodies, with interactions of the site-site Lennard-Jones form, plus point charges. The second simulates systems of point ions, which may be made polarizable by means of the shell model, treated by the method of adiabatic dynamics. Both programs handle Coulombic interactions in periodic boundaries by means of the Ewald sum. Force evaluations make use of efficient neighbor-search algorithms. The programs incorporate extensive analysis options in terms of structural and dynamic correlation functions. The programs are controlled by a command language, Dynamo, which provides a good environment for further development, as well as ease of use and flexibility in the choice of simulation protocol.