Bugs item #3355361, was opened at 2011-07-05 21:05 Message generated for change (Settings changed) made by ghutchis You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=835077&aid=3355361&group_id=165310
Please note that this message will contain a full copy of the comment thread, including the initial issue submission, for this request, not just the latest update. Category: Open Babel >Group: v 1.1.0 Status: Open >Resolution: Accepted Priority: 5 Private: Yes Submitted By: Nobody/Anonymous (nobody) Assigned to: Geoff Hutchison (ghutchis) Summary: Incomplete Vibrations List Initial Comment: Marilu Dick-Perez; [email protected] Using an NWChem input file. The lower frequency vibrations are not displayed in the molecular vibrations window. I have tried several NWChem output files and they all have the same issue. I have included a file for water that does not display the zero cm-1 frequencies which I normally visualize in ecce. The OS is LInux: Ubuntu 11.04 ---------------------------------------------------------------------- Comment By: Geoff Hutchison (ghutchis) Date: 2011-08-22 11:41 Message: The lowest energy vibrations are typically translations or rotations. That's why there are 3N-6 or 3N-5 vib modes. If these are really vibrations, please let me know how NWChem filters out the trans/rotational modes. ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=835077&aid=3355361&group_id=165310 ------------------------------------------------------------------------------ Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ _______________________________________________ Avogadro-devel mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/avogadro-devel
