<div dir="ltr"> On Friday, July 18, 2014 1:29:12 PM UTC+2, Tobias Kraemer wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Dear all, Another question in the context of geometry optimisations, is there a way to output both the cell axis along with the current geometry of the model? The xyz does not contain info about the cell axis, while I seem to be unable to analyse each step of the optimiation if I set the format in the output to pdb. Is there a viewer which could show both (essentially showing the individual structures during the geometry optimisation steps and the cell axis). </div></blockquote><div> I would try to output a dcd &MOTION ... &PRINT &TRAJECTORY FILENAME =traj.dcd FORMAT DCD &EACH MD 10 &END &END TRAJECTORY &END MOTION then vmd -f your_initial_config[.xyx|.pdb] traj.dcd Finally, in the tk console: pbc box </div><blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"> Your answers are much appreciated .... Best Tobias </div></blockquote></div>