However, this estimation of the bulk density ignores the fact that some volume of the simulation box will never be available for the solvent, since it is taken up by the solute, and thus the 'effective' volume available to the solvent is less than the total volume used in the normalization to the isotropic density ρ = N/V , where N is the number of particles, and V is the simulation box volume. This affects the normalization of the RDF, and its long-r limit. The effect is increased as simulation box size decreases, as the 'excluded' volume stays the same (or is reduced a lot less), while the total box volume decreases. Figure compares RDFs sampled from OPLS/TIP4PEW MD simulations with box size and number of water molecules identical with the literature AIMD simulations, to the simulation using the larger box, afforded by the much simpler MM potential form used in this work. We notice how the the small-system RDFs (magenta lines) are shifted towards higher amplitudes, and do not converge to the theoretical limit of 1, when the local-and bulk density becomes equal.