[CP2K-user] [CP2K:18639] Activation energy

[Amrish S]

Dear Experts, 
               I am trying to find the activation energy of the enzyme 
Phosphoglucose Isomerase. I have run 100000 MD steps and plotted the free 
energy graph for every 5000 steps using graph.popt command. I could get the 
activation energy at 55000 to 65000 steps but after that, the graph is 
changing drastically I don't know why. Could anyone explain that? 

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