[CP2K-user] [CP2K:20071] Re: Add an extra force between two QM atoms

[Sergi Ruiz-Barragan]

Simply, Thanks. 
It is not as simple as I expected but you gave me the clue to find the 
correct way.

For anybody interested, a part from MultipleForce_evals, FORCE_EVAL  METHOD 
MIXED is necessary.

Best,
Sergi

El dia divendres, 22 de març del 2024 a les 14:56:36 UTC+1, Marcella 
Iannuzzi va escriure:

> 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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