[CP2K-user] [CP2K:18789] Re: Restricting z-coordinate of a specific atom as a collective variable in metadynamics with CP2K

[Marcella Iannuzzi]

Dear ?

The WALL subsection within the METAVAR subsection is meant exactly for that 
purpose. 
Regards
Marcella

On Monday, May 8, 2023 at 4:14:38 AM UTC+2 nusiew wrote:

> Dear CP2K Community,
>
> I am currently learning how to use metadynamics in CP2K, and I have 
> encountered an issue that I hope you can help me with. I would like to 
> select the z-coordinate of a specific atom as a collective variable during 
> the metadynamics process, and restrict its movement within a certain range 
> along the z-axis. I want to ensure that the z-coordinate of this atom is 
> only sampled within the specified range.
>
> Could you please advise me on which keywords or settings to use in the CP2K 
> input file to achieve this?
>
> Thanks in advance for your help!
>
> Best regards
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/feb39b15-3624-4d5a-b434-ce6b886368d5n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230510/f3d9c092/attachment-0001.htm>