SPC model of water

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The simple point charge empirical model (SPC) of water. The molecule is modeled as a rigid triangle, with parameters

parameter value
\sigma 3.166 {\mathrm {\AA}}
\epsilon 0.650 kJ mol^{-1}
\mathcal{l} 1.000{\mathrm {\AA}}
\theta 109.47^{\circ}
q_\mathrm{O} -0.82 e


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).