[CP2K:5165] QM/MM question

[Teodoro Laino]

you can, but you’ll have to have 1 bigger QM cell.. you’ll pay for the FFT.

Teo

On 11 Apr 2014, at 13:45, Petko Petkov <oh... at chem.uni-sofia.bg> wrote:

> Dear CP2K community,
> I have more general question to you. Can we apply CP2K qm/mm module to  a periodic  system where we need to define several QM regions separated by MM regions in one unit  cell?
>  
> Thank you in advance!
>  Petko
> =============================
> Assist. Prof. Dr. Petko St. Petkov 
> Faculty of Chemistry and Pharmacy 
> University of Sofia 
> 1126 Sofia, Bulgaria 
> tel: +359 2 8161 433 
> website: http://computationalcatalysis.eu
> ===============================
> 
> -- 
> You received this message because you are subscribed to the Google Groups "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns... at googlegroups.com.
> To post to this group, send email to cp... at googlegroups.com.
> Visit this group at http://groups.google.com/group/cp2k.
> For more options, visit https://groups.google.com/d/optout.

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20140414/eb40bc12/attachment.htm>