All MD simulations were carried out in OpenMM . The LJ simulations were set up using OpenMMTools , placing 20713 particles in a (100 x 100 x 100) Å cell with the LJ-parameters σ solvent = 3.4 Å and = 0.238 kcal/mol. The σ solute values were manually changed before starting each separate simulation. All simulations were equilibrated for 1 ns each in the NVT ensemble using a Langevin thermostat with a 2 fs timestep at 94.4 K. Each production run was carried out with the same thermostat for 100 ns, as recommended elsewhere , saving all particle positions every 0.5 ps. The RDFs were sampled using VMD with a numerical dr of 0.05 Å. The neat water system was created using Packmol to place 4095 water molecules in a (50 x 50 x 50) Å cell, and AmberTools22 to generate the topology for the TIP4P EW potential . The simulation was equilibrated for 1 ns, and sampled for 99 ns, both in the NVT ensemble at 300 K, using a Langevin thermostat with a 2 fs timestep. Then two simulations were spawned from the end of the first: one in which the cell side lengths were reduced each by 0.2 Å, and the other where they were increased by the same amount. The new simulations were again equilibrated for 1 ns, and sampled for 99 ns. The process was then repeated for further reductions and expansions of the cell. The RDFs were sampled using VMD with a numerical dr of 0.01 Å.