How should I know the results of metadynamics is credible?

muani... at gmail.com muani... at gmail.com
Mon Dec 7 06:56:26 CET 2015


Dear Marcella
     Thank you so much for your reply. Is it means that I need to find 
another way to evaluate the MTD?
Xinxin

在 2015年11月30日星期一 UTC+8下午6:37:30,Marcella Iannuzzi写道:
>
> 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
> Marcella 
>
> On Friday, November 27, 2015 at 3:59:47 AM UTC+1, muan... at gmail.com 
> 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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