[CP2K:1042] Once again about periodic colvar

Teodoro Laino teodor... at gmail.com
Wed May 14 12:42:59 UTC 2008

Ciao Ilya,

Thanks again.. hopefully we should soon converge to a bug-free  
metadynamics for periodic colvar ;-)
There were few other missing adjustments, now in CVS.
At least now also for extended lagrangian the ss0 and ss should be  
both (for periodic colvar) in the
range (-pi,pi].

Check it and let us know.

p.s.: of course the role of the parameters for metadynamics is very  
important. And your attitude is the
correct one. Keep trying!

On 14 May 2008, at 09:16, ilya wrote:

>  Hello!
> When working with periodic colvar I noticed that while the real value
> of colvar (instantaneous colvar value) is always printed within the
> range (-pi,pi], but the colvar value of the extended lagrangian is not
> corrected for the period. So for example
> lagrange cv      inst val
> 5.23293          -1.08931
> 5.23505          -1.08060
> or
> 13.27589         0.70540
> 13.27910         0.70803
> Should the lagrange cv be corrected for N*2*pi?
> The same spawned hills positions are printed to restart file.
> Looking at the code of the fes program I didn't found the place where
> the lagrange vals are corrected.
> The main reason I posted this is that I still can't get the correct
> free energy profile for butane rotation. I've played a lot with
> parameters of metadynamics simulation (according to the article "A
> Recipe for the Computation of the Free Energy Barrier and the Lowest
> Free Energy Path of Concerted Reactions" and some others).
> Could the above thing be the source of errors or I should continue
> playing with params.
> Thanks.
> Ilya.
> >

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