FES for metadynamics in polar coordinates
Raphael Peltzer
raphael... at gmail.com
Wed Apr 15 08:40:49 UTC 2015
Hello,
for one of my Metadynamics runs I was able to explore starting and end
configuration, but now that the product conformation well is filling up,
these become overlapping in the FES plot as they are quite close in the CV
space (unexpectedly). Is it possible to use the fes.sopt to plot in polar
coordinates?
I expect this to separate the wells enough and thus to be able to evaluate
the reaction path. Or will those overlapping coordinates in the
METADYNAMICS run yield a false impression of the results displayed in polar
coordinates?
Kind regards,
Raphael Peltzer
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