[CP2K-user] [CP2K:17078] graph.popt tool for metadynamics

[Laura Bonometti]

Hi everyone!
I am using CP2K for running metadynamics simulations. I used the graph.popt 
tool for obtaining the free energy of my system, but actually I can't 
understand how it is calculated. I read that the final energy results are 
in hartree but if I convert them in eV they do not make any sense in terms 
of order of magnitude, even if the obtained curve is in agreement with what 
I expected. I know that the free energy should be calculated considering 
the probability distribution of the CVs but if I try to reconstruct the 
curve in this way, I don't obtain the same results obtained by exploiting 
the graph.popt tool. I also tried to use the python script found at  
https://www.cp2k.org/exercises:2021_uzh_acpc2:ex03 and the range of free 
energy is reasonable in this case, but completely different respect to what 
obtained by using graph.popt, so I think that I'm not understanding what is 
printed by this program.
Can you help me to solve this question?

Kind regards,
Laura


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