[Pw_forum] QE for aqueous solution?

[ashkan shekaari]

You cannot simulate the system as periodic. You have to use a large super
cell with vacuum spaces along the three spatial directions. Moreover, you
can simulate the solution only via importing a large number of atomic
positions of the order of 25000 at least, which does not seem to be
feasible by QE even in case of using random generators unless you have a
supercomputer facility.

On May 6, 2017 9:09 AM, "D J Anick" <david.anick at rcn.com> wrote:

> Hello plane wavers,
>
> I am interested in using QE for a molecular dynamics simulation of an
> aqueous solution containing a solute, modeling it as a 3-D periodic cell.
> Principal questions would be about solvation shell geometries, distribution
> of configurations adopted by the solute, and H-bond duration / stability.
>
> Does anyone know of examples, benchmarks, or recommendations?  Would the
> X.blyp-van.ak pseudopotentials be appropriate?  Any guidance or advice
> about parameter settings for this application would be much appreciated.
>
> Thank you in advance,
> David Anick
> david.anick###rcn.com
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