On Thursday 07 September 2006 23:18, Eudes Fileti wrote:
> Dear gmx-ers
> I have attemped to use the potential of Buckingham
> to simulate the water liquid. However I did not find
> papers that present the parameters of the potential.
> Actually I found a paper that mixed parameters LJ (O...O)
> and Buckingham (O-H, O-O and H...O).
> Can anyone let me know if there is a optmized set parameters
> for the water with this potential ?
The following article contains such a model:
@Article{Errington1998a,
author = {J. R. Errington and A. Z. Panagiotopoulos},
title = {A Fixed Point Charge Model for Water Optimized to the
Vapor-Liquid Coexistence Properties},
journal = BTjpcb,
year = 1998,
volume = 102,
pages = {7470-7475},
OPTabstract = {},
OPTnote = {},
doi = {http://dx.doi.org/}
}
--
Groeten,
Paul van Maaren
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