[CP2K-user] [CP2K:16830] Re: CP2K to set CV for Metadynamics

[Marcella Iannuzzi]

Dear Zhaoqin

you can use list of atoms' indexes instead of kinds, or you can give 
different kind names to the two species of oxygen atoms. 
R0 as well as NN and ND should be set such that the CV distinguishes among 
the different states of the system.
Regards
Marcella

On Friday, April 8, 2022 at 4:08:20 PM UTC+2 chu... at 163.com wrote:

> Hello everyone,
>
>   I am trying to set CV for my Metadynamics.  I have questions: I need to 
> set two CVs for COORDINATION. However, the problems I encountered. In 
> definition, it is the exact same atom. One is multiple oxygen atoms of 
> water molecules bonded to aluminum, and the other is multiple oxygen atoms 
> of mineral surfaces bonded to aluminum, and both bond lengths are close to 
> each other. So, how should I set up the CV to distinguish between these two 
> types of coordination oxygen. My initial setup is as follows, which I 
> personally think is probably incorrect. Also, I'd like to know if R_0 is 
> the average bond length of aluminum to multiple ligands of oxygen?
>
>    &COLVAR
>
>        &COORDINATION
>
>           KINDS_FROM  Al
>
>           KINDS_TO   O
>
>           R_0 [angstrom]  2.59
>
>           NN  8
>
>           ND  14
>
>        &END COORDINATION
>
>     &END COLVAR
>
>  
>
>     &COLVAR
>
>        &COORDINATION
>
>           KINDS_FROM  Al
>
>           KINDS_TO   O
>
>           R_0 [angstrom]  2.48
>
>           NN  8
>
>           ND  14
>
>        &END COORDINATION
>
>    &END COLVAR
>   With my best regards,
>   Zhaoqin
>
>
> chuzqin
> chu... at 163.com
>
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