LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Mailing List Archives
Re: [lammps-users] Representing an ion
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

Re: [lammps-users] Representing an ion


From: Steve Plimpton <sjplimp@...24...>
Date: Mon, 27 Jul 2009 08:22:46 -0600

Can you state the specfic interaction (e.g.a formula) that
you don't see how to do in LAMMPS?

Steve

On Fri, Jul 24, 2009 at 10:46 AM, Ganesh<ganesh_jumech@...545...> wrote:
>
> Dear all,
>
> I am trying to work on a MD simulation of ionic salt solutions. Some of the
> papers I came across have modeled the interactions considering ion-ion pair
> potentials. However, for a specific salt, sodium sulphate, interaction
> parameters between sodium ion and sulfate ion have been described. I am a
> little confused about the modeling of the sulfate ion. When considering such
> a potential model, the sulfate is treated as a single site (with all S-O)
> interactions being neglected. While the pair-potentials typically represent
> atom-atom interactions, modeling an interaction where one of the sites is an
> ionic radical is a little unclear to me. Any suggestions on how to model the
> sulfate as a single site using LAMMPS would be really helpful.
>
> Thank you.
>
> Ganesh
>
> ________________________________
> Yahoo! recommends that you upgrade to the new and safer Internet Explorer 8.
> ------------------------------------------------------------------------------
>
> _______________________________________________
> lammps-users mailing list
> lammps-users@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/lammps-users
>
>