# Difference between revisions of "SPC model of water"

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

The '''simple point charge''' empirical [[models |model]] (SPC) of [[water]]. The molecule is modelled as | The '''simple point charge''' empirical [[models |model]] (SPC) of [[water]]. The molecule is modelled as | ||

− | a rigid triangle, | + | 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 model | Lennard-Jones]] sites only at Oxygen atoms. The parameters are as follows: |

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

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

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|- | |- | ||

| <math>q_{\mathrm{O}}</math> || <math>-0.82 e</math> | | <math>q_{\mathrm{O}}</math> || <math>-0.82 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) | | <math>r_\mathrm{OM}</math> || <math>0</math> (charge sits on Oxygen) |

## Revision as of 09:44, 15 February 2008

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

- 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).