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 

[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?