[CP2K:1353] Periodic MD

Laino Teodoro teodor... at gmail.com
Sat Sep 27 15:27:59 CEST 2008


Hi Ilya,

there's a buf in the documentation (that I fixed now). Of course CELL% 
PERIODIC applies to the generation of the
neighbor lists as well as to the application of the PBCs for  
positions (since the two concepts are highly coupled).

If you don't want your system evaporate use CELL%PERIODIC XYZ.
Teo

On 27 Sep 2008, at 15:21, ilya wrote:

>
>
> Dear users and developers,
>
> as the doc says CP2K_INPUT / FORCE_EVAL / SUBSYS / CELL / PERIODIC
> keyword "only applies to the generation of the pair lists" and as i
> understand it doesn't deal with motion. So when I run my MD sim for
> several hundreds of ps at high temperature the water molecules just
> fly away from the center even when everything PERIODIC is set to XYZ.
> I didn't find a method to constrain a system to the box. For example
> some apps can do something like this: when one molecule crosses the
> border it appears on the other side of the box. So may I constrain the
> system so it will not evaporate?
> Is CP2K_INPUT / MOTION / FLEXIBLE_PARTITIONING a way to constrain the
> system (as I understand we can construct a spherical constrain around
> a CENTRAL_ATOM using it??) ??
>
> Thanks a lot,
> Ilya.
>
> >




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