GCMC

Matt McGrath obfis... at gmail.com
Mon Aug 22 02:42:42 CEST 2011


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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