[CP2K-user] [CP2K:20654] How to output atomic force without the contribution from the constraint using PLUMED

[zhouk...@gmail.com]

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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