[CP2K-user] [CP2K:21850] Guidance needed: Creating coordinate file for CP2K (1D MOF adsorption study)

[kinza fatima]

Hello everyone,

I am currently working with a 1D MOF system and need to calculate its 
adsorption energy with a drug molecule using CP2K. My previous experience 
has been mainly with Gaussian and GaussView, so I am new to CP2K and 
periodic systems.

At the moment, I have the CIF file of the MOF. I am unsure how to correctly 
create the supercell and maintain periodic boundary conditions. If I 
generate a supercell in VESTA, I don’t know how to proceed afterward. For 
example, should I be removing atoms or layers, or is there a standard 
workflow I should follow?

Any guidance, references, or step-by-step advice on preparing the input 
coordinates for CP2K would be greatly appreciated.

Thank you in advance for your help!

Best regards,
Kinza

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