[CP2K-user] [CP2K:20055] Add an extra force between two QM atoms

Sergi Ruiz-Barragan sergi.ruizbarragan at gmail.com
Fri Mar 22 12:05:17 UTC 2024


Dear users,
I'm trying to add an extra force between two atoms in a QM/MM calculation. 
I want that this two atoms keep near. As I want to do thermodynamic 
integration, I want to avoid any restraint or constraint. I tried with 
QM/MM setup, but the interaction between the two atoms defined in the MM 
section is avoided in the total energy since the two atoms are in QM 
section. 
Is there any other way to achieve this?

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