DELTA_T value in Metadynamics

[Nam Tran]

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

[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