LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Mailing List Archives
Re: [lammps-users] interaction energy between a nanoparticle and h2o molecule
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

Re: [lammps-users] interaction energy between a nanoparticle and h2o molecule


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Tue, 17 Oct 2017 02:40:07 -0400

On Tue, Oct 17, 2017 at 2:07 AM, ZEESHAN AHMED <PG201271008@...6800...> wrote:
> Dear all,
> To find out the interaction energy (vdwl) in LAMMPS, I created a spherical
> nanoparticle and a water molecule. What I found out that this energy
> decreases with increase in distance of water molecule from the nanoparticle
> which is obvious. But when I am increasing the nanoparticle size the energy
> varies.  I am doing this so that I can compare this Molecular mechanics
> energy with the obtained energy from quantum mechanics.  I did this to avoid
> using the mixing rule for nanoparticle and water interaction.

you are not making *any* sense here.

> Also,  is it okay to use any mixing rule even though nanoparticle (
> vashsihta potential)uses one potential and water (lj potential)uses some
> other potential?

what kind of formula would you apply? how can you mix epsilon and
sigma of a lennard jones potential with a potential that doesn't use
those?

axel.

>
> Thank You!
> --
> Thanks and Regards
> Zeeshan Ahmed
> 7791836997
>
> ------------------------------------------------------------------------------
> Check out the vibrant tech community on one of the world's most
> engaging tech sites, Slashdot.org! http://sdm.link/slashdot
> _______________________________________________
> lammps-users mailing list
> lammps-users@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/lammps-users
>



-- 
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.