[CP2K-user] [CP2K:21861] Re: How to output atomic force without the contribution from the constraint using PLUMED

[Somayeh Ahmadkhani]

Dear Ke,
I am trying to use ML FF in CP2K, Can you share your input file, or tell me 
how I can handle it?

On Tuesday, September 3, 2024 at 2:29:02 AM UTC+2 zhouk... at gmail.com wrote:

> Dear All,
>
> Now I am using CP2K to generate the training set for machine learning 
> potential. For good sampling, the plumed is used.
>
> In this case, the atomic force output by the Motion/Print section includes 
> the contribution from the constraint using PLUMED. It cannot be used for 
> training only if picking out the position and running SCF calculations 
> again. 
>
> The total force = Hellman-Feynman force + force from constraint, the 
> components are calculated independently. 
>
> Can I output the Hellman-Feynman force using CP2K? If OK, the output from 
> CP2K + plumed can directly be used for training.
>
> Best,
> Ke 
>

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