[Pw_forum] QE for aqueous solution?

[ashkan shekaari]

Indeed, QE is not best suited for MD simulations and I strongly recommend
the gromacs package.

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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