Dear all, I have a very peculiar problem sometimes with NWChem output files: rather than the usual ball and stick representation of the calculations, I only get the position of the atoms as dark pink balls. Although I can make out the molecule as I know the structure, it somehow looks a bit funny.
I have not yet really worked out where the problem is. If I am using a cartesian input file, it never really is a problem. However, using zmatrix files the problem appears at least sometimes. All the information seems to be there as the atom lables are printed, albeit in lower case (in case that matters). Funny enough, if I am displaying (from the same output file) the frequency calculation, then everything is back to normal. Has anybody a similar experience? Any ideas what could be wrong? Right now I only got an example with the current problem, hence I cannot post the output file on the list. All the best from Glasgow! Jörg -- ************************************************************* Jörg Saßmannshausen Research Fellow University of Strathclyde Department of Pure and Applied Chemistry 295 Cathedral St. Glasgow G1 1XL email: [email protected] web: http://sassy.formativ.net Please avoid sending me Word or PowerPoint attachments. See http://www.gnu.org/philosophy/no-word-attachments.html ------------------------------------------------------------------------------ Join us December 9, 2009 for the Red Hat Virtual Experience, a free event focused on virtualization and cloud computing. Attend in-depth sessions from your desk. Your couch. Anywhere. http://p.sf.net/sfu/redhat-sfdev2dev _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
