# Difference between revisions of "SPC/E model of water"

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{{Stub-water}} | {{Stub-water}} | ||

− | The extended simple point charge model, '''SPC/E''' is a reparameterisation of the [[SPC]] model of [[water]]. | + | The extended simple point charge model, '''SPC/E''' is a slight reparameterisation of the [[SPC]] model of [[water]], with a modified value for <math>q_{\mathrm{O}}</math>. |

The molecule is modelled as | The molecule is modelled as | ||

a rigid isosceles triangle, having charges situated on each of the three atoms. Apart from Coulombic interactions, the molecules interact via long-range [[Lennard-Jones model | Lennard-Jones]] sites, situated on the oxygen atoms. The parameters are as follows: | a rigid isosceles triangle, having charges situated on each of the three atoms. Apart from Coulombic interactions, the molecules interact via long-range [[Lennard-Jones model | Lennard-Jones]] sites, situated on the oxygen atoms. The parameters are as follows: |

## Revision as of 14:51, 23 May 2008

The extended simple point charge model, **SPC/E** is a slight reparameterisation of the SPC model of water, with a modified value for .
The molecule is modelled as
a rigid isosceles triangle, having charges situated on each of the three atoms. Apart from Coulombic interactions, the molecules interact via long-range Lennard-Jones sites, situated on the oxygen atoms. The parameters are as follows:

parameter | value |

kJ mol^{-1}
| |

(charge neutrality) | |

(charge sits on oxygen) |

The SPC/E model has a dipole moment of 2.351 D. (Ref. 1 Table I),

## References

- H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma "The missing term in effective pair potentials", Journal of Physical Chemistry
**91**pp. 6269 - 6271 (1987) - Swaroop Chatterjee, Pablo G. Debenedetti, Frank H. Stillinger, and Ruth M. Lynden-Bell "A computational investigation of thermodynamics, structure, dynamics and solvation behavior in modified water models", Journal of Chemical Physics
**128**124511 (2008)