[CP2K-user] [CP2K:16801] Re: Problems about reaction simulation by using metadynamics

Marcella Iannuzzi marci.akira at gmail.com
Sat Apr 2 09:47:19 UTC 2022

Dear Bai, 

no probably not.
Anyway it is impossible to judge without additional information. 
You can find a lot of literature on metadynamics that should help you in 
assessing the reliability of  your simulations. 

On Friday, April 1, 2022 at 12:49:04 PM UTC+2 lb90... at gmail.com wrote:

> 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

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