How should I know the results of metadynamics is credible?

Marcella Iannuzzi marci... at
Mon Nov 30 10:37:30 UTC 2015

Dear Xinxing,

 A metadynamics run does not sample any well defined statistical ensemble, 
and the total energy is not a constant of motion. 
Kind regards

On Friday, November 27, 2015 at 3:59:47 AM UTC+1, muan... at wrote:
>  Hi all
>  I am a freshman in CP2K,especially in MD and metadynamics. I am puzzled a 
> lot by it.
> Such as:
>   (1) Is it right that" conserved quantity in MD  fluctuating around a 
> constant, the MD can be seen credible“?  But after metadynamics simulation, 
> the  conserved quantity of the system increases gradually 
>   (2)It said that the Energy_drift/mol should be under 1-2kcal/mol (The 
> error range of DFT) In manual of CPMD, I think it is available in CP2K too. 
> But the Energy_drift per atom reachs 5*10e4K im my system.
> Is it means the metadynamics in my system is not credible? 
> Xinxin
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