Molecular Dynamics Simulations for Anisotropic Systems

By using conventional molecular dynamics(MD) methods, it is often difficult to properly simulate anisotropic systems. This is because the imaginative boundaries under periodic boundary conditions, i.e., the simulation cell, do not obey the correct dynamics of the system which originate from the dynamics of the molecules inside them. Periodic boundary condition is a clever tool to avoid simulating the whole size and substituting with a part of it. However, in anisotropic systems, periodic boundaries must be used with an appropriate cell dynamics to avoid artifacts induced by them