Isaak Daniels isaakdan... at gmail.com
Mon Aug 22 13:57:39 UTC 2011

Can one do it so that the box not of interest (representing the
environment) is MM while the other is done with QM, so one can avoid
the pitfalls of enlarging the box?

Thank you

On Aug 21, 7:42 pm, Matt McGrath <obfis... at gmail.com> wrote:
> Hi Isaak.  Unfortunately, this isn't really possible at the moment,
> unless you do Gibbs ensemble Monte Carlo and make the second box huge,
> i.e. essentially a reservoir.  Of course, if you're using any grid-
> based method to compute the energy (Quickstep, Ewald) this adds a
> whole lot of expense to the simulation as well, and probably isn't
> worth it.
> GCMC has been in the pipeline for a while (there have been issues with
> the choice of reference state for QS calculations with GCMC), and is
> the next big project on my list.  I'm about 30% done with the current
> project (making the MC routines more streamlined), so it might get
> implemented in the next year...but that's just a guess.  Could be six
> months, could be a couple years, so if you're working on a major
> project, it's probably best to use a different code.  Sorry!
>                                 Cheers, Matt
> On Aug 21, 2:51 am, Isaak Daniels <isaakdan... at gmail.com> wrote:
> > Is there a way to run a sort of GCMC on Cp2k?
> > Thank you

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