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

Marcella Iannuzzi marci.akira at gmail.com
Wed May 10 07:34:32 UTC 2023

Dear ?

The WALL subsection within the METAVAR subsection is meant exactly for that 

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

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