the Blue moon ensemble method

[ning jiang]

Dear Chanwoo Noh

thanks for your help

On Tuesday, September 13, 2016 at 2:03:16 PM UTC+8, Chanwoo Noh wrote:
>
> Dear Ning Jiang,
>
> I am also a new user about CP2K, so other experts will answer the exact 
> answer later.
> As far as I know blue moon ensemble method is not supported in the CP2K, 
> but you can use the Metadynamics for calculating the free energy of the 
> system.
> In addition, there is a NEB(Nudged Elastic Band), which is the method for 
> calculating the activation energy, is supported in CP2K.
> Here is the exercise link for the NEB
>  https://www.cp2k.org/exercises:2016_ethz_mmm:nudged_elastic_band 
> <https://www.cp2k.org/exercises:2016_ethz_mmm:nudged_elastic_band> .
>  
>
>> Dear CP2K user
>>
>> I am a new user about CP2K. Recently I read a computation paper and find 
>> that the reaction  activation energy can be obtained by using the blue moon 
>> ensemble method . I want to know whether the method have been implemented 
>> in CP2K and how to use it. 
>>
>
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