[gmx-users] Distribution of water polarization

[rose rahmani]

On Fri, 11 May 2018, 19:38 Justin Lemkul, <jalemkul at vt.edu> wrote:

>
>
> On 5/11/18 11:06 AM, rose rahmani wrote:
> > Hi,
> >
> > How can i calculate the distribution of water polarization for example
> for
> > the first two layers of water at the solid surface?
> >
> > How about the number of water molecules with a given polarization?
> >
> > I mean exactly figure2 of this article.
> > Can gmx dipoles do it?
>
> Did you do a polarizable simulation?
>
No, it is sth like calculating the distribution of polarization (dipole) in
different dimensions separately. Sth like different orientation of water
molecules which cause to different orientations of dipoles in different
dimensions. (Hope to explain clearly, if it's possible please take a look
at the article)

> Rigid, fixed-charge water molecules all have identical dipole moments,
> by definition.
>
> -Justin
>
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> Justin A. Lemkul, Ph.D.
> Assistant Professor
> Virginia Tech Department of Biochemistry
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