Generalized Application of Periodic Symmetry in Molecular Simulations

Periodic symmetry is widely used in molecular simulations to mimic the presence of an infinite bulk surrounding an N-atom model system. However, the traditional methods of applying periodic symmetry end up enforcing over-restrictive kinematic constraints between the periodic boundaries. After a brief overview of the periodic symmetry, the nature of the constraint is discussed briefly in this paper. Thereafter, the objective is to provide a …