[CP2K:6374] FES for metadynamics in polar coordinates

Teodoro Laino teodor... at gmail.com
Wed Apr 15 09:36:12 UTC 2015

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:


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.. 


> On 15 Apr 2015, at 10:40, Raphael Peltzer <raphael... 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
> -- 
> You received this message because you are subscribed to the Google Groups "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns... at googlegroups.com <mailto:cp2k+uns... at googlegroups.com>.
> To post to this group, send email to cp... at googlegroups.com <mailto:cp... at googlegroups.com>.
> Visit this group at http://groups.google.com/group/cp2k <http://groups.google.com/group/cp2k>.
> For more options, visit https://groups.google.com/d/optout <https://groups.google.com/d/optout>.

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150415/8aa9f03f/attachment.htm>

More information about the CP2K-user mailing list