On Fri, 11 May 2018, 19:38 Justin Lemkul, <jalem...@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 > > -- > ================================================== > > Justin A. Lemkul, Ph.D. > Assistant Professor > Virginia Tech Department of Biochemistry > > 303 Engel Hall > 340 West Campus Dr. > Blacksburg, VA 24061 > > jalem...@vt.edu | (540) 231-3129 > http://www.thelemkullab.com > > ================================================== > > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
