Validation

Traditional classical Metropolis MC simulations were performed for a system of 125 TIP5P water molecules in a cubic box with periodic boundary conditions at atmospheric pressure and room temperature ( $T_0 = 298.15K; \beta_0 = 1.6879 (kcal/mol)^{-1}$). Results were compared with an already-validated code and with the work of Mahoney and Jorgensen [12]. Radial distribution functions are shown in Figures 4 - 6.

Figure 4: Oxygen - oxygen radial distribution function for water using the TIP5P potential. Our simulation results are compared with those in M.W. Mahoney and W.L. Jorgensen, J Chem. Phys. 112, 8910 (2000) [12].

Figure 5: Oxygen - hydrogen radial distribution functions for water using the TIP5P potential. Our simulation results are compared with Mahoney and Jorgensen [12].

Figure 6: Hydrogen - hydrogen radial distribution functions for water using the TIP5P potential. Our simulation results are compared with Mahoney and Jorgensen [12].