Specify separate hill heights (WW) for COLVARS using Metadynamics
cjobr... at gmail.com
Wed May 20 18:16:16 UTC 2015
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
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.
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