Abstract: Developing virtual simulation experiment relying upon the scientific research team and equipment for undergraduate is an effective method to implement the integration of scientific research and teaching. The design of transforming Laser Molecular Beam Epitaxy, a frontier technology of condensed matter physics, into virtual simulation experiment is discussed. This paper interprets it from the aspects of the theoretical basis, theoretical frontier and technical frontier, and highlights the principle of molecular dynamics. It has played a good role in promoting students’ interest in scientific research and cultivating their scientific experiments quality.