[gmx-users] force field parameters for hydronium

[Vasilii Artyukhov]

Yes, that's exactly the article I had in mind!

There are also people studying stuff like dissociative hydration of, e.g.,
silica, they have some water models that can dissociate when needed, as
well...

http://pubs.acs.org/cgi-bin/abstract.cgi/nalefd/2003/3/i10/abs/nl034480e.html
http://www.rsc.org/Publishing/Journals/DT/article.asp?doi=b516258k

2008/4/28 David van der Spoel <spoel at xray.bmc.uu.se>:

> Vasilii Artyukhov wrote:
>
> >
> > 2008/4/28 Mark Abraham <Mark.Abraham at anu.edu.au <mailto:
> > Mark.Abraham at anu.edu.au>>:
> >
> >
> >     Trying to model hydronium is a pretty flawed thing to do, since the
> >    hydrogens in real water are labile - so the molecule you'd label as
> >    "hydronium" moves much faster than any atoms do.
> >
> > I actually seem to remember reading something about some dissociative
> > water models that could exchange protons between molecules, so that one
> > could really have something like a pH in the simulation... doesn't really
> > account for the quantum stuff like tunneling, though :)
> >
>
>
> @Article{ Mahadevan2007a,
>  author =       "T. S. Mahadevan and S. H. Garofalini",
>  title =        "Dissociative Water Potential for Molecular Dynamics
>                  Simulations",
>  journal =      "J. Phys. Chem. B",
>  year =         2007,
>  url =
>
> "http://pubs.acs.org/cgi-bin/abstract.cgi/jpcbfk/asap/abs/jp072530o.html",
>  doi =          "10.1021/jp072530o",
>  abstract =     "A new interatomic potential for dissociative water
>                  was developed for use in molecular dynamics
>                  simulations. The simulations use a multibody
>                  potential, with both pair and three-body terms, and
>                  the Wolf summation method for the long-range Coulomb
>                  interactions. A major feature in the potential is
>                  the change in the short-range O-H repulsive
>                  interaction as a function of temperature and/or
>                  pressure in order to reproduce the
>                  density-temperature curve between 273 K and 373 at 1
>                  atm, as well as high-pressure data at various
>                  temperatures. Using only the change in this one
>                  parameter, the simulations also reproduce
>                  room-temperature properties of water, such as the
>                  structure, cohesive energy, diffusion constant, and
>                  vibrational spectrum, as well as the liquid-vapor
>                  coexistence curve. Although the water molecules
>                  could dissociate, no dissociation is observed at
>                  room temperature. However, behavior of the hydronium
>                  ion was studied by introduction of an extra H+ into
>                  a cluster of water molecules. Both Eigen and Zundel
>                  configurations, as well as more complex
>                  configurations, are observed in the migration of the
>                  hydronium."
> }
>
>
> >
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>
> --
> David van der Spoel, Ph.D.
> Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
> Box 596, 75124 Uppsala, Sweden. Phone:  +46184714205. Fax: +4618511755.
> spoel at xray.bmc.uu.se    spoel at gromacs.org   http://folding.bmc.uu.se
>
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