[CP2K-user] [CP2K:16809] Re: Problems about reaction simulation by using metadynamics

[Bai Li]

Dear  Marcella，

Thanks for your reply! I'll find some literatures to study it.

Best Regards
Bai
On Saturday, April 2, 2022 at 5:47:19 PM UTC+8 Marcella Iannuzzi wrote:

> 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. 
> Regards
> Marcella
>
> 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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