[CP2K-user] [CP2K:16709] CP2K Simulation of MOF with water

GIONATA QUACQUARINI gionata.quacquarini at studenti.unicam.it
Mon Mar 14 14:05:33 UTC 2022

Hi all,

I've been using cp2k recently, I need to simulate the interaction between 
the MOF and the water. I would like to know what is the best method to be 
as accurate as possible at the level of: -functional exchange 
-and other parameters that could be useful. With the following input it 
seems that wherever the water molecule is it is fine and optimized at about 
that distance from the amino group. I attach the input file and the 
starting geometry.

Thank you for your time and for any comments.

With best regards,

Gionata Quacquarini


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