[CP2K:2747] NEB with qmmm

Laino Teodoro teodor... at gmail.com
Tue Jun 8 07:46:02 CEST 2010


Ivaylo,

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

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
>
> -- 
> You received this message because you are subscribed to the Google  
> Groups "cp2k" group.
> To post to this group, send email to cp... at googlegroups.com.
> To unsubscribe from this group, send email to cp2k 
> +unsub... at googlegroups.com.
> For more options, visit this group at http://groups.google.com/ 
> group/cp2k?hl=en.
>




More information about the CP2K-user mailing list