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

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Carl McBride (talk | contribs) m (Added parameters + a new reference) |
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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 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: | ||

+ | [[Image:Water_empirical1.png|center|300px]] | ||

+ | {| border="1" | ||

+ | |- | ||

+ | | parameter || value | ||

+ | |- | ||

+ | | <math>\sigma</math> || <math> 3.166 {\mathrm {\AA}}</math> | ||

+ | |- | ||

+ | | <math>\epsilon</math> || <math>0.650</math> kJ mol<sup>-1</sup> | ||

+ | |- | ||

+ | | <math>r_\mathrm{OH}</math> || <math>1.000\mathrm{\AA}</math> | ||

+ | |- | ||

+ | | <math>\angle_\mathrm{HOH}</math> || <math>109.47^{\circ}</math> | ||

+ | |- | ||

+ | | <math>q_{\mathrm{O}}</math> || <math>-0.8476 e</math> | ||

+ | |- | ||

+ | | <math>q_{\mathrm{H}}</math> || <math>q_{\mathrm{O}}/2</math> (charge neutrality) | ||

+ | |- | ||

+ | | <math>r_\mathrm{OM}</math> || <math>0</math> (charge sits on oxygen) | ||

+ | |} | ||

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

==References== | ==References== | ||

#[http://dx.doi.org/10.1021/j100308a038 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)] | #[http://dx.doi.org/10.1021/j100308a038 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)] | ||

+ | #[http://dx.doi.org/10.1063/1.2841127 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)] | ||

[[category: water]] | [[category: water]] | ||

[[category: models]] | [[category: models]] |

## Revision as of 13:27, 1 April 2008

The extended simple point charge model, **SPC/E** is a reparameterisation of the SPC model of water.
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)