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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 (
). 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}](img21.png) |
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}](img22.png) |
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}](img23.png) |
John Gergely
2006-05-12