Pressure control in MD simulations is a crucial aspect, and various algorithms, known as barostats, have been developed over the years. In the 1980s, Andersen first ran MD simulations under constant pressure in systems of bulk liquid. Andersen's method, also referred to as the Andersen barostat, allows the volume of the simulation cell to change isotropically and works by adjusting the volume of the simulation cell: If the volume increases, the pressure decreases, and vice versa. In this method, coordinates of atoms r i are expressed in scaled coordinates, as