Bugs item #3131614, was opened at 2010-12-07 17:36 Message generated for change (Comment added) made by You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379133&aid=3131614&group_id=23629
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: File Input/Output Group: None Status: Open Resolution: None Priority: 5 Private: No Submitted By: Ben Stein () Assigned to: Bob Hanson (hansonr) Summary: Orbitals not found in NBO output. Initial Comment: The attached NBO files do not seem to be loading into jmol correctly, while the polypeptide from a previous discussion (https://sourceforge.net/tracker/?func=detail&aid=2975200&group_id=23629&atid=379136) works fine. The atom geometry loads fine, but when I attempt to plot an orbital, the following error appears: "script ERROR: no MO basis/coefficient data available for this frame". The only difference I can see is that these NBO plot files have numbers in scientific notation. Jmol 12.0.24 OS X 10.6.5 Thanks, Ben ---------------------------------------------------------------------- >Comment By: Ben Stein () Date: 2010-12-14 17:32 Message: I've just tried to open the nbo output file (ch4nbo.out, with the AONBO keyword present) and I'm getting an unexpected end of file error: script ERROR: Unexpected end of file after line 5: null I parsed the file in python and I don't see and crazy characters in there, so I'm not sure whats going on. ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379133&aid=3131614&group_id=23629 ------------------------------------------------------------------------------ Lotusphere 2011 Register now for Lotusphere 2011 and learn how to connect the dots, take your collaborative environment to the next level, and enter the era of Social Business. http://p.sf.net/sfu/lotusphere-d2d _______________________________________________ Jmol-developers mailing list Jmol-developers@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-developers
