[CP2K-user] DELTA_T value in Metadynamics

[B Goldf]

Dear Nam,

yes, see the seminal paper
Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy 
Method Alessandro Barducci,1,2,3 Giovanni Bussi,3,* and Michele Parrinello3
PRL 100, 020603 (2008) PHYSICAL REVIEW LETTERS.
there they report  Delta_T for 600 K, 1800 K and even 4200 K for the 
conformational change of alanine dipeptide.

Best wishes
B







On Monday, September 23, 2019 at 8:30:24 AM UTC+2, Nam Tran wrote:
>
> Dear CP2K's users and experts,
>
> Can anyone confirm me that the DELTA_T value is related to the bias 
> factors by the formula lmda = (T + DELTA_T)/T ?.
> I saw in some well-tempered metadynamics literature the bias factor is 
> around 6.0.
> Therefore the DELTA_T calculated using the above equation is very high 
> (1500K if T=300K).
> Is that a good starting value?
>
> Regards
> Nam
>
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