[CP2K-user] [CP2K:16880] Problems about reaction simulation by using metadynamics and thermodynamics integration

Bai Li lb9018409 at gmail.com
Sat Apr 23 09:05:15 UTC 2022

Dear CP2K Users,

I use the metadynamics method to find a possible energy profile of a 
reaction contain 4 atoms  (shown in the figure), and sample the structures 
along the red line to do the thermodynamics integration calculations. But 
in the metadynamics energy profile, there is another local minimum which is 
marked with a red point in the bottom right corner of the energy profile.

So, the problem is that if structures at the red point (another minimum) 
appear during the sampling process on the path along the red line, should I 
delete these structures at red point before performing the thermodynamic 
integration calculation, or I can also include these structures together 
with the structures on the sampling path and regard them as a kind of 
ensemble effect

If someone have time to give me some advices, i would appreciate it.
Best regards
[image: Problem.png]

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