Comparison of simple potential functions for simulating liquid water

@article{Jorgensen1983ComparisonOS,
  title={Comparison of simple potential functions for simulating liquid water},
  author={W. L. Jorgensen and J. Chandrasekhar and J. Madura and R. Impey and M. Klein},
  journal={Journal of Chemical Physics},
  year={1983},
  volume={79},
  pages={926-935}
}
Classical Monte Carlo simulations have been carried out for liquid water in the NPT ensemble at 25 °C and 1 atm using six of the simpler intermolecular potential functions for the water dimer: Bernal–Fowler (BF), SPC, ST2, TIPS2, TIP3P, and TIP4P. Comparisons are made with experimental thermodynamic and structural data including the recent neutron diffraction results of Thiessen and Narten. The computed densities and potential energies are in reasonable accord with experiment except for the… Expand
Simulating liquid water for determining its structural and transport properties.
A modified TIP3P water potential for simulation with Ewald summation.
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