<div dir="ltr">It is a MD run type. The ensemble is set as ref_traj (reference trajectory)<div> </div><div>Matt On Saturday, April 11, 2015 at 7:50:40 AM UTC+2, Houwen wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Is this trajectory analysis job a Global Run_Type ? On Monday, July 30, 2012 at 4:15:02 PM UTC+8, jgh wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex">Hi the closest to a potential energy scan is a rerun of a given trajectory. You have to provide a series of geometries in the format of a CP2K trajectory file and then run a trajectory analysis job. For testing purposes I would use a semiempirical method (PM6) or a non-hybrid DFT method. You can run straightforward B3LYP but this will not give you the advantages of CP2K. regards Juerg -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Physical Chemistry Institute FAX : ++41 44 635 6838 University of Zurich E-mail: <a rel="nofollow">hut...@pci.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zurich, Switzerland --------------------------------------------------------------- -----<a rel="nofollow">cp...@googlegroups.com</a> wrote: ----- To: <a rel="nofollow">cp...@googlegroups.com</a> From: Lavinia Sent by: <a rel="nofollow">cp...@googlegroups.com</a> Date: 07/28/2012 05:14AM Subject: [CP2K:3942] PES Scan B3LYP Dear all, I am a newbie to CP2K. I would like to reproduce the results obtained from a Gaussian flexible PES scan at the hybrid B3LYP level of theory. Are there any test input files for this type of calculation in CP2K? Any guidance would be greatly appreciated, Lavinia -- You received this message because you are subscribed to the Google Groups "cp2k" group. To view this discussion on the web visit <a href="https://groups.google.com/d/msg/cp2k/-/7iblTzyvpcwJ" rel="nofollow" target="_blank" onmousedown="this.href='https://groups.google.com/d/msg/cp2k/-/7iblTzyvpcwJ';return true;" onclick="this.href='https://groups.google.com/d/msg/cp2k/-/7iblTzyvpcwJ';return true;">https://groups.google.com/d/msg/cp2k/-/7iblTzyvpcwJ</a>. To post to this group, send email to <a rel="nofollow">cp...@googlegroups.com</a>. To unsubscribe from this group, send email to <a rel="nofollow">cp2k+...@googlegroups.com</a>. For more options, visit this group at <a href="http://groups.google.com/group/cp2k?hl=en" rel="nofollow" target="_blank" onmousedown="this.href='http://groups.google.com/group/cp2k?hl\75en';return true;" onclick="this.href='http://groups.google.com/group/cp2k?hl\75en';return true;">http://groups.google.com/group/cp2k?hl=en</a>. </blockquote></div></blockquote></div></div>