[CP2K-user] [CP2K:20635] How to project the 2D free energy surface onto a 1D surface?

[LY Zhang]

Hi, cp2k users, recntly. I am reading a paper published on ACS Catal., DOI: 
https://pubs.acs.org/doi/10.1021/cs400706e; The author calculated the free 
energy of benzene methylation in ZSM-5 zeolite. The author obtained the 
free energy barriers by projecting the 2D free energy surface onto a 1D 
surface, taking the difference (CV2-CV1) as the reaction coordinate, as 
shown in the following. The obtained 2D free energy profile and 1D free 
energy profile are also attached. I want to know if I can do the same thing 
by "graph. psmp" command? if not, what should I do, I can't understand the 
projecting method. Looking forward to your kind reply.
[image: Fig2-2D free energy surface.png][image: Fig3-1D free energy 
surface.png][image: Fig1-projecting method.png]

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