[Pw_forum] QE for aqueous solution?

[D J Anick]

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