[CP2K-user] [CP2K:16796] Problems about reaction simulation by using metadynamics

Bai Li lb9018409 at gmail.com
Fri Apr 1 10:49:04 UTC 2022

Dear CP2K Users,

I use the metadynamics method to simulate a reaction that contains two 
molecules. During the simulation, can the first energy barrier observed for 
the first occurrence of the reaction be regarded as the actual energy 
barrier of this reaction? 

If someone have time to give me some advices, i would appreciate it.
Best regards


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