Specify separate hill heights (WW) for COLVARS using Metadynamics
marci... at gmail.com
Thu May 21 05:40:32 UTC 2015
maybe you should understand better what metadynamics does.
The metadynamic variables define a reduced phase space, dimension Ncv,
where the metadynamic potential is constructed as a sum of Ncv-dimensional
hills, from which the free energy surface can be approximated.
In terms of metadynamics, it makes no sense what you are asking.
Collective variables can be monitored without being metadynamic variables.
In order not to bias directly one variable with the MTD potential don't use
it as a metadynamic variable.
If you have fast changes in a variable, probably this one does not need to
be used as metadynamic variable.
Using redundant variables in metadynamics is also not a good choice.
If the size of MTD hills is too large, processes might occur too fast, and
the phase space is not properly sampled.
On Wednesday, May 20, 2015 at 8:16:16 PM UTC+2, Christopher O'Brien wrote:
> To all,
> Is there a way to individually set the WW or NT_HILLS parameter for
> multiple COLVARS during a METADYNAMICS run? The problem is that some of my
> COLVARS escape their local minima before the others are able to explore
> theirs fully.
> Alternatively, I would like to have CP2K report multiple COLVARS, so that
> they can be used to construct the FES using the fes.sopt program, but I
> don't want to apply a bias to all of them. I am attempting to use a very
> small SCALE variable in order to reduce the effect of adding the hills, but
> I was hoping for a more elegant solution, such as setting the WW=0 or
> disabling spawning of hills for specific COLVARS.
> Any ideas?
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