How should I know the results of metadynamics is credible?

muani... at gmail.com muani... at gmail.com
Fri Nov 27 02:59:47 UTC 2015


 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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