[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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