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


> Thank You!
> --
> Thanks and Regards
> Zeeshan Ahmed
> 7791836997
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Dr. Axel Kohlmeyer  akohlmey@...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.