[CP2K-user] [CP2K:20056] Re: Add an extra force between two QM atoms

[Marcella Iannuzzi]

Hi ....

This should be possible by using the multiple force environment, where one 
force environment is what you already have.
A second one is for the subsystem of the atoms that should stay close, 
where the forces are obtained by an ad hoc given force field.

   - MULTIPLE_FORCE_EVALS 
   <https://manual.cp2k.org/cp2k-2024_1-branch/CP2K_INPUT/MULTIPLE_FORCE_EVALS.html>

Regards
Marcella

On Friday, March 22, 2024 at 1:05:18 PM UTC+1 Sergi Ruiz-Barragan wrote:

> 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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