Granitic rocks such as granite and diorite are a widely acceptable site for nuclear waste disposal and are also main rock types of HDR reservoir. Diorite reserves may be much larger than that of granite in some areas and can be a substitute for granite as the host rock of nuclear waste geological disposal. It is also one type of hot dry rocks.

If I want to model the mechanical behaviour of Diorite using molecular dynamics simulations, what should I do?