[gmx-users] Including quadrupole-charge interaction in GROMACS

[WU Yanbin]

Hi, Erik,

Thanks for the information.

Regarding using more than two partial charges to mimic quadrupole
explicitly, is there a one-to-one relation between the quadrupole moments
and "position and magnitude" of the partial charges? For example, if I would
like to include quadrupole moment for carbon in graphene, which has only
non-zero Q20 quadrupole component, how should I place partial charges to
mimic that quadrupole moment?

Any hint or direction for literature is appreciated.

Best,
Yanbin

On Thu, Jun 16, 2011 at 3:24 AM, Erik Marklund <erikm at xray.bmc.uu.se> wrote:

> Quadrupole interactions are implicit whenever you have a molecule withe
> more than two partial charges. You don't have to include it explicitly.
> There are, however, multipole expansion techniques to speed up
> electrostatics calculations, but that's another story.
>
> Erik
>
> 15 jun 2011 kl. 23.45 skrev WU Yanbin:
>
> > Dear GMXers,
> >
> > Is there a way in GROMACS to include quadrupole-charge interaction?
> > Or is there a standard to way to mimic quadrupole moment using partial
> charge?
> >
> > Thank you.
> >
> > Best,
> > Yanbin
> > --
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> -----------------------------------------------
> Erik Marklund, PhD student
> Dept. of Cell and Molecular Biology, Uppsala University.
> Husargatan 3, Box 596,    75124 Uppsala, Sweden
> phone:    +46 18 471 4537        fax: +46 18 511 755
> erikm at xray.bmc.uu.se
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>
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