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 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
