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 -- 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 <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/f41d3456-3b57-40e8-8dd9-71273f6de61an%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/f41d3456-3b57-40e8-8dd9-71273f6de61an%40googlegroups.com</a>.