[CP2K-user] [CP2K:21233] Re: Constraining the OH covalent bond distance in liquid water

[Quentin Pessemesse]

Hello,
Not a dev ofc, if you have to use only CP2k I would suggest you write a 
bash/python script to add the 2N colvars and constraints, it is not so hard 
to do even if you are not a coding expert (some googling or LLM would 
help). but I do not believe multiple colvars can be defined in one go in 
the input.
If you can use the plumed software with CP2k, you can do this using the 
Multicovlar DISTANCES and the manyrestraint UWALLS. Plumed is a bit more 
user friendly when it comes to adding many different walls to a simulation.
Best,
Quentin 

Le mercredi 26 février 2025 à 16:31:19 UTC+1, Giuseppe Cassone a écrit :

> Dear CP2K developers,
>
> I was wondering whether it exists a simple method in CP2K (v. 2025.1) 
> to constraint the maximum value assumed by O-H covalent bonds (let say
> at 1.3 Angstrom) in ab initio molecular dynamics simulations of bulk 
> liquid 
> water without specifying a single COLVAR for each O-H covalent bond 
> distance,
> a not practical circumstance implying defining 2*N COLVARS and 2*N 
> CONSTRAINTS. 
>
> Many thanks in advance and best wishes,
> Giuseppe  
>

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