Restart well-tempered metadynamics with a new WTGAMMA?

[gl... at bristol.ac.uk]

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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