Restart well-tempered metadynamics with a new WTGAMMA?

[Marcella Iannuzzi]

Hi ..,

in the restart file the hills' heights are already rescaled. Hence, the 
metadynamics can be correctly restarted and the reconstruction of the free 
energy by graph is also correct.

Regards,
Marcella
 

On Sunday, October 15, 2017 at 2:44:26 PM UTC+2, gl... at bristol.ac.uk wrote:
>
> I want to restart a well-tempered metadynamics run with a new value of 
> WTGAMMA (I think my converged fes resulted from an incomplete exploration 
> of the colvar space...).  However, it is not clear to me that I can simply 
> do this with cp2k...
>
> When doing a well-tempered meta dynamics run, are the HILLS in the cp2k 
> *.restart file already rescaled by WTGAMMA according to equation 6 of 
> Barducci et al (2008)? In other words, when I run graph.sopt to generate 
> fes.dat from the restart file, is the resulting fes F(s,t) = -V(s,t)  or is 
> it F(s,t) = -WTGAMMA*V(s,t)  (cf. equation 6 of Barducci et al., 2008)?  If 
> graph.sopt produces -V(s,t), was the scaling done in graph.sopt by reading 
> WTGAMMA (or DELTA_T) from the restart file?  If it is done in graph.sopt, 
> then restarting the simulation with a new WTGAMMA would give an incorrect 
> free energy surface.  However, if the HILLS in *.restart have already been 
> scaled by the old value of WTGAMMA, I should be fine, right?
>
> Thanks!
>
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