[gmx-users] Buckingham model for liquid of water

Paul van Maaren maaren at home.nl
Thu Sep 7 23:39:48 CEST 2006

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:

  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/}


Paul van Maaren

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