[CP2K:2747] NEB with qmmm

Laino Teodoro teodor... at gmail.com
Tue Jun 8 05:46:02 UTC 2010


and in your opinion what should happen to all the other atoms which  
are not part of the BAND?

On 8 Jun 2010, at 04:14, ivaylo wrote:

> Hello all,
> I would like to ask if anyone could give me pointers on
> how to use BAND calculations with QMMM in cp2k.
> The regtests in the NEB directory are all classical.
> Specifically, how do you select only a subset of the atoms
> (the QM atoms or ideally a custom subset of the QM atoms)
> to be part of the BAND. Thanks a lot.
> --Ivaylo
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