[gmx-users] Distribution of water polarization
jalemkul at vt.edu
Fri May 11 17:08:23 CEST 2018
On 5/11/18 11:06 AM, rose rahmani wrote:
> 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,
Justin A. Lemkul, Ph.D.
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
More information about the gromacs.org_gmx-users