Once again about periodic colvar

ilya ily... at gmail.com
Wed May 14 07:16:20 UTC 2008


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
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.



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