<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">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. <div class=""><br class=""></div><div class="">Still, I do not understand why the shape of the two (cartesian VS spherical) will be different.. think of the function:</div><div class=""><br class=""></div><div class="">SQRT(x^2+y^2)=1</div><div class=""><br class=""></div><div class="">the curve is identical if you plot it in the x,y coordinate system or in the polar (r, theta) one..</div><div class=""><br class=""></div><div class="">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.. </div><div class=""><br class=""></div><div class="">Teo</div><div class=""><br class=""></div><div class=""><div><blockquote type="cite" class=""><div class="">On 15 Apr 2015, at 10:40, Raphael Peltzer <<a href="mailto:raphael...@gmail.com" class="">raphael...@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class="">Hello,<div class=""><br class=""></div><div class="">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?</div><div class=""><br class=""></div><div class="">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?</div><div class=""><br class=""></div><div class="">Kind regards,</div><div class=""><br class=""></div><div class="">Raphael Peltzer</div></div><div class=""><br class="webkit-block-placeholder"></div>
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