We used the same additive and polarizable simulation parameters for the different systems detailed above. After the additive systems were built, all simulations were carried out in OpenMM 7.7. The short-range Lennard-Jones forces were switched smoothly to zero from 10 to 12 Å and electrostatic forces were calculated beyond a real-space cutoff of 12 Å via PME. An integration timestep of 2 fs was used with a Langevin integrator maintaining a temperature of 300 K. Different schemes of the Monte Carlo barostat algorithm were applied as described above for each system. Coordinates were saved every 10 ps.