[CP2K-user] [CP2K:20385] Re: Can you combine QMMM with a constraint?

[Marcella Iannuzzi]

Dear Steven, 

There should be no problem in applying constraints in a QM/MM simulation,
but if you are using the interface between Gromacs and CP2K,  the dynamics 
is driven by Gromacs
not by CP2K. 

Regards
Marcella

On Monday, June 24, 2024 at 1:21:47 PM UTC+2 steve... at gmail.com wrote:

> Hi all,
>
> I am currently trying to run a QM/MM simulation using CP2K with Gromacs. 
> Running the simulation alone works fine, but I would like to add a distance 
> restraint or constraint to pull two QM modelled atoms together. Below is 
> the relevant input parameters i have used, but no pulling effect is 
> observed (Note that the numbers have been set very high just for testing 
> purposes). I'm unsure if it is possible to constrain a system when 
> performing a FORCE_EVAL?
>
> Any ideas or assistance from the community would be most appreciated.
>
>     &COLVAR
>       &DISTANCE
>         ATOMS 33293 3157
>       &END DISTANCE
>       &PRINT
>       &END
>     &END COLVAR
>   &END SUBSYS
> &END FORCE_EVAL
> &MOTION
>   &CONSTRAINT
>     &CONSTRAINT_INFO
>       COMMON_ITERATION_LEVELS 3
>       FILENAME COLVAR_CONSTR.OUT
>       &EACH
>         MD 1
>       &END
>     &END
>     &COLLECTIVE
>       COLVAR 1
>       INTERMOLECULAR T
>       TARGET [angstrom] 3.9
>       TARGET_GROWTH [angstrom*fs^-1] -50.00
>       TARGET_LIMIT [angstrom] 2.0
>     &END
>   &END
> &END
>
> Many thanks,
> Steven
>

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