SPC model of water

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The simple point charge empirical model (SPC) of water. The molecule is modelled as a rigid isosceles triangle, with charge sites at each of the three atoms. Apart from Coulomb interactions, the molecules interact via long-range Lennard-Jones sites only at Oxygen atoms. The parameters are as follows:

parameter value
kJ mol-1
(charge neutrality)
(charge sits on Oxygen)


References

  1. H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren and J. Hermans, in: Intermolecular Forces (B. Pullman, ed.), Reidel, Dordrecht, p. 331 (1981).