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Re: [lammps-users] slab correction in PPPM/disp and Ewald/disp
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Re: [lammps-users] slab correction in PPPM/disp and Ewald/disp


From: "reza N.Z" <mrn.nz91@...24...>
Date: Fri, 27 Oct 2017 10:27:23 +0330

>>how are you going to model the effect of the electric field at the
>>same level of detail and accuracy?

Well, by using fix Efield command. 
and the field is perpendicular to the slab, that's why I think slab-correction is essential.  

On Thu, Oct 26, 2017 at 5:25 PM, Axel Kohlmeyer <akohlmey@...24...> wrote:
On Thu, Oct 26, 2017 at 4:47 AM, reza N.Z <mrn.nz91@...24...> wrote:
> I asked about non-neutral systems because I have not seen the sentence,
> which is added to the documentation, before and this questions comes to my
> mind that, might further changes is added to the slab correction.
> The system I want to perform is a slab-like system(neutral-system) in order
> to calculate surface tension. The impact of electric field is going to be
> studied on the system. As far as I know, it is essential to use
> slab-correction in z-direction. So if I want to use PPPM/disp method I
> should cancel both coulombic and Lenard-Jones long-range interactions in
> z-direction while the slab-correction implemented in lammps just cancels the
> Coulombic one.

now here is the $1,000,000 question:

how are you going to model the effect of the electric field at the
same level of detail and accuracy?

axel.


--
Dr. Axel Kohlmeyer  akohlmey@...43...4...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.