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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