FES for metadynamics in polar coordinates

Raphael Peltzer raphael... at gmail.com
Wed Apr 15 08:40:49 UTC 2015


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 

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 

Kind regards,

Raphael Peltzer
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