[gmx-users] Distribution of water polarization

Justin Lemkul jalemkul at vt.edu
Fri May 11 17:08:23 CEST 2018

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 A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

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Blacksburg, VA 24061

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