Bugs item #3285388, was opened at 2011-04-12 17:31 Message generated for change (Tracker Item Submitted) made by baoilleach You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=835077&aid=3285388&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: Commands / Extensions Group: v 1.0.1 Status: Open Resolution: None Priority: 5 Private: No Submitted By: Noel O'Boyle (baoilleach) Assigned to: Nobody/Anonymous (nobody) Summary: GAMESS input generator not upated correctly Initial Comment: Start Avogadro. Draw a water molecule. Click Extensions/GAMESS/Input Generator. Verify that the GAMESS input file shown has 1 oxygen and 2Hs. Click File/Close/Discard. Draw methane. Click Extensions/GAMESS/Input Generator. The GAMESS input file shown is for the original water molecule (and not the methane). The workaround is to change one of the options in the dialog box, and change it back, but it really needs to be fixed as this can be quite a subtle error in the general case (think of the case where I open the results of a geometry optimisation to set up a freq calculation - the only difference between the original file and the new file are the coordinates). ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=835077&aid=3285388&group_id=165310 ------------------------------------------------------------------------------ Forrester Wave Report - Recovery time is now measured in hours and minutes not days. Key insights are discussed in the 2010 Forrester Wave Report as part of an in-depth evaluation of disaster recovery service providers. Forrester found the best-in-class provider in terms of services and vision. Read this report now! http://p.sf.net/sfu/ibm-webcastpromo _______________________________________________ Avogadro-devel mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/avogadro-devel
