[CP2K-user] Fixing two fragments in cp2k

Jonathan Campeggio jonathan... at gmail.com
Tue Mar 9 08:35:47 UTC 2021

Hi, I am quite new in ab initio calculations. 
I have the position of a Pd surface with an ethanol molecule. I want to do 
a geometry optimization keeping the whole surface fixed (problem solved) 
and also the internal geometry of the ethanol molecule (C-H distances, C-O 
distances and so on). The only degrees not fixed sould be the 
rototranslational of the ethanol. Do you have any suggestion?
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