[CP2K:275] QMM: CELL and PERIODIC group

[Teodoro Laino]

Hi Luca,

&CELL contains information about the QM cell.. you've to set up it  
according the size of your system and
whether you want to do isolated system (with a proper decoupling  
technique) or periodic ones..

&PERIODIC in QMMM controls the FULL PERIODIC treatment of the QMMM  
electrostatic.. depends what you want
to do.. most of the time you just do QMMM decoupling the QM from all  
the other periodic images, keeping only the
zero-cell electrostatic between QM and MM.. Depends on your problem..


Teo


On 17 Sep 2007, at 15:52, Luca wrote:

>
> Hi  all,
> In QMM section there are &CELL and &PERIODIC group.
> Which is the relationship with the same parameters in SUBSYS and in MM
> group ?
> Do they have same function or they are used for internal scope (grid
> for GEEP etc)?
> How can I set these parameters?
>
> Thanks
>
> Luca
>
>
> >