[gmx-users] Distribution of water polarization

[Justin Lemkul]

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?

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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