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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: Axel Kohlmeyer <akohlmey@...24...>
Date: Tue, 17 Oct 2017 16:08:01 -0400

On Tue, Oct 17, 2017 at 1:16 PM, reza N.Z <mrn.nz91@...24...> 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@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.