The Lennard-Jones potential and -parameters used were from the OPLS force field, again, for consistency with previous work. The OPLS/TIP4PEW LJ parameters were combined using the Lorentz-Berthelot combining rules. The density and temperature were equilibrated using OpenMM for 500 ps in the NPT ensemble with a Monte Carlo Thermostat for the pressure and a Langevin propagator for the temperature. The solvation shell was then sampled for further 15 ns in the NPT ensemble. Frame were saved every 500th fs, and all frames were aligned to the first frame using the Kabsch algorithm on the complex alone, to obtain the rotation matrices that align the complex with its reference. These matrices were then used to rotate all atomic positions in each frame, before 3D-histogramming all water-oxygen positions, using cubic 0.15 Å bins.