[CP2K:275] QMM: CELL and PERIODIC group

Luca bellu... at unisi.it
Mon Sep 17 21:07:43 UTC 2007

Hi Teo,
Ok, CELL and PERIODIC in QMMM section have same behavior and same
of CELL in SUBSYS and PERIODIC in MM section.
In an isolated system I understand different set of cell parameter.
I do not understand when I want to simulate (NVE or NPT) MD for one QM-
solute (ab-initio organic molecule) in MM-water in a periodic box. In
this case I should have same cell parameters and same rules for PBC in
both system QM and MM....

Thank you

Teodoro Laino wrote:
> 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
> >
> >
> > >

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