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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: Thu, 19 Oct 2017 13:12:08 +0330

Thank you so much Axel 

>the slab correction is for coulomb only and only cancels inter-slab
>interactions of the residual dipole moment across the slab. 

You mean that Coulombic interaction of Ions wont be canceled across the slab? Actually, I am confused by your _expression_ and the Lammps documentation where the kspace_modify is introduced, it is stated that slab correction is extended to non-neutral systems. 
Could you explain how the modification changes the Yeh slab-correction? 

Thank you so much for your precious guides.  
Best regards 
Reza

On Tue, Oct 17, 2017 at 11:38 PM, Axel Kohlmeyer <akohlmey@...24...> wrote:
On Tue, Oct 17, 2017 at 1:16 PM, reza N.Z <mrn.nz91@...1125.....> wrote:
> Dear lammps Users
>
> As I concerned by reading the documentation, the slab correction is
> performed to constrain the Coulombic long-range interaction in one direction
> (as performed in Yeh and Berkowitz work).
> I wonder If the slab-correction removes both Coulombic and Lenard-Jones
> dispersion interactions in PPPM/disp or Ewald/disp method?

the slab correction is for coulomb only and only cancels inter-slab
interactions of the residual dipole moment across the slab.

axel.

> I will appreciate any comments.
>
> Best regards,
> Reza
>
>
>
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--
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.