Validation

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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].
$\includegraphics[width = 1.0\textwidth]{data/gofrs/OOgofr.eps}$

**Figure 5:** Oxygen - hydrogen radial distribution functions for water using the TIP5P potential. Our simulation results are compared with Mahoney and Jorgensen [12].
$\includegraphics[width = 1.0\textwidth]{data/gofrs/Opgofr.eps}$

**Figure 6:** Hydrogen - hydrogen radial distribution functions for water using the TIP5P potential. Our simulation results are compared with Mahoney and Jorgensen [12].
$\includegraphics[width = 1.0\textwidth]{data/gofrs/ppgofr.eps}$

John Gergely 2006-05-12