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

[Bai Li]

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

Bai

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/d837c2fc-2101-41a2-8ebe-9f54c7f94ff2n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220401/2111c396/attachment-0001.htm>