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