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 <[EMAIL PROTECTED]>: > Vasilii Artyukhov wrote: > > > > > 2008/4/28 Mark Abraham <[EMAIL PROTECTED] <mailto: > > [EMAIL PROTECTED]>>: > > > > > > 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." > } > > > > > > ------------------------------------------------------------------------ > > > > _______________________________________________ > > gmx-users mailing list gmx-users@gromacs.org > > http://www.gromacs.org/mailman/listinfo/gmx-users > > Please search the archive at http://www.gromacs.org/search before > > posting! > > Please don't post (un)subscribe requests to the list. Use the www > > interface or send it to [EMAIL PROTECTED] > > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > > > > > -- > 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. > [EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se > > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > http://www.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > Please don't post (un)subscribe requests to the list. Use the www > interface or send it to [EMAIL PROTECTED] > Can't post? Read http://www.gromacs.org/mailing_lists/users.php >
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