high charged particle adsorption

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1

Hi all

I was using k_space modify slab 3.0 with boundary p p f
now I removed k_space modify command and changed my z boundary from fixed to periodic with cell dimension three times larger than channel height. so there is no large force at z direction now.
why?
what is the difference between these simulations?

2

I'm not clear on your question. Paul can answer the
slab part - I think those 2 models should be roughly
equivalent.

Steve

3

Note that the slab command does more than just add an empty volume between the periodically-repeating slabs. The slab command also adds a force correction. Please re-read the documentation about the slab command:

http://lammps.sandia.gov/doc/kspace_modify.html

Might also be useful to look at the source code. See the slabcorr() function. Also could be useful to look at the paper that describes the method: J. Chem. Phys. 111, 3155. http://jcp.aip.org/resource/1/jcpsa6/v111/i7/p3155_s1

Paul