[CP2K-user] [CP2K:18776] Restricting z-coordinate of a specific atom as a collective variable in metadynamics with CP2K

nusiew sun789sun789 at gmail.com
Mon May 8 02:14:38 UTC 2023

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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