[CP2K-user] Calculation of Gibbs Free Energy and Equilibrium Constant from AIMD

[Dev Rana]

Hello Friends,

In my AIMD system of interacting metal and carbon atoms, I have reached an 
equilibrium state in which I can see a repetitive association and 
disassociation of complexes of M and C. I'd like to understand the Gibbs 
Free Energy and K of the interaction/reaction as a function of Temperature. 
What would be the best way of doing this from an MD simulation?

Best Regards,
Dev
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