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Re: [lammps-users] (no subject)

From: Axel Kohlmeyer <akohlmey@...24...>
Date: Wed, 5 Jul 2017 08:03:22 -0400

On Wed, Jul 5, 2017 at 1:35 AM, neda Sanchuli via lammps-users
<> wrote:
> Dear Arun,
> I create a unit cell of montmorillonite that is has negative charge. First
> it should be balanced it with Na cations. Afterwards the montmorillonite
> surface should be contacted with a droplet.

a regular crystalline unit cell should be neutral. you cannot have a
crystal with charged unit cells, that would be extremely unstable.
so you may have to review your procedure of building that cell.

you may get (a few) unbalanced charges, when building a larger
construct from multiple unit cells when cutting through polar
again, you should review your procedure of building your structure to
minimize them, and then counter ions are most easily placed near the
locations that you know will have an uncompensated surface charge.

since your system is likely to be solvated with water, the simplest
way to insert counter charges is to replace a suitable number of
(randomly chosen) water molecules with your counter ions while placing
the ion at the location of the water oxygen.


> Neda
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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.