Simulations were performed in the isothermal-isobaric (NPT) ensemble at 1 atm and comprised 267 molecules in a periodic cubic box. Long-range electrostatic interactions were calculated using the Particle-Mesh-Ewald (PME) method, 84 with a 0.0005 tolerance error while also applying a long-range correction to the system energy. As in previous studies, non-bonded interactions were truncated at distances based on molecular size (15 Å for molecules with 5 or more heavy atoms, 13 Å for 3-5 and 11 Å for fewer than 3) and smoothed over the last 0.5 Å. No long-range corrections to the Lennard-Jones energy were applied. Following minimization of the initial configuration, 3 ns simulations were run for each molecule using a 1 fs time step. The first nanosecond was treated as equilibration.