[CP2K:6374] FES for metadynamics in polar coordinates

Raphael Peltzer raphael... at gmail.com
Wed Apr 15 09:46:37 UTC 2015

Thanks for the quick answer. I don't know how I could not think of 
post-processing the fes.dat. 

Yes, it does not change the shape, but makes it easier for me to visualise 
alternative routes between the two wells and a third one that I actually 
observed in a trajectory. I will have to redefine the CV's anyways for a 
second run, I think.

Cheers for the great answer, I marked the topic as finished


On Wednesday, April 15, 2015 at 11:36:17 AM UTC+2, Teo wrote:
> if I understand correctly your question.. the answer is no: fes does not 
> do this automatically.. but you can always post-process the cartesian grid 
> into whatever other system of coordinates you like. 
> Still, I do not understand why the shape of the two (cartesian VS 
> spherical) will be different.. think of the function:
> SQRT(x^2+y^2)=1
> the curve is identical if you plot it in the x,y coordinate system or in 
> the polar (r, theta) one..
> If you think of some way of separating the wells (based on your current 
> results), very probably you’ll have to re-define the CV space and this 
> cannot be done at posteriori.. 
> Teo
> On 15 Apr 2015, at 10:40, Raphael Peltzer <rapha... at gmail.com> wrote:
> 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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