A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions

@article{Mahoney2000AFM,
  title={A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions},
  author={Michael W. Mahoney and W. L. Jorgensen},
  journal={Journal of Chemical Physics},
  year={2000},
  volume={112},
  pages={8910-8922}
}
The ability of simple potential functions to reproduce accurately the density of liquid water from −37 to 100 °C at 1 to 10 000 atm has been further explored. The result is the five-site TIP5P model, which yields significantly improved results; the average error in the density over the 100° temperature range from −37.5 to 62.5 °C at 1 atm is only 0.006 g cm−3. Classical Monte Carlo statistical mechanics calculations have been performed to optimize the parameters, especially the position of the… Expand
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