[QE-users] Surface-model slab: ESM and definition of a liquid region inside the vacuum

[Mauro Sgroi]

Dear all,
I'm trying to simulate the interface between a charged doped graphene layer
and a liquid electrolyte.
I would like to treat the solvent explicitly. So I should place some
molecules of the solvent in the vacuum region of my slab model.
I've seen that with the OpenMX code it is possible to use the ESM method
and define a potential to confine the liquid in a certain portion of the
space between periodic images of the substrate. This prevents the liquid
filling all the vacuum space of the supercell during MD.

Here is an explicative figure:
http://www.openmx-square.org/openmx_man3.7/node118.html

Is something similar implemented in Quantum Espresso?
Or is it possible to obtain it using constraints on the coordinates?

Thanks a lot in advance and best regards,
Mauro Sgroi.
Centro Ricerche FIAT.
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