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