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Nevermind. I figured out how to sort the conformations.
2009-12-24 21:02:09 UTC by nobody
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Hello,
I am looking into this issue but I would like to get a bit more information. To attempt to replicate the issue, I created a dibromoethane molecule. When accessing the "conformer properties" window, selecting each of the two conformers does display the correct structure. In the last comment, you mention that the structure/energy match is wrong "only after sorting the energies." Can...
2009-12-24 04:46:48 UTC by nobody
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Actually, the easiest place to take code would be from PerlMol.
http://search.cpan.org/dist/Chemistry-File-VRML/lib/Chemistry/File/VRML.pm
It's licensed under the same terms as Perl.
2009-12-18 17:40:41 UTC by ghutchis
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Export to virtual reality formats (e.g, VRML or X3D). Algorithm of VRML could be taken from Molden, for example.
2009-12-18 15:29:18 UTC by annulen
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Dear All,
I find that the program will run if I use a compatability mode of Windows 98/Me
Go figure!
So I'm fine, but if there is a reason for this strange behavior, I'd love to hear about it.
best... imcanb.
2009-12-12 20:16:22 UTC by imcnab
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Additional information:
NB I should have mentioned x64, SP2.
Also, this appears to be a configuration issue of some sort. I created a new user profile, and from the new profile I can run Avogadro with no problem. However, I would really like not to have to migrate a hundred programs or so to take advantage of this!
All help most gratefully received.
2009-12-11 21:07:40 UTC by imcnab
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Avogadro was running fine on my PC, under Windows XP X64.
Now, everytime I attempt to run I get the following error message:
"Microsoft Visual C++ Runtime Library
Runtime Error!
Program: C:\Program Files (x86)\Avogadro\bin\avogadro.exe
This application has requested the Runtime to terminate it in an unusual way.
Please contact the application's support team for more information.".
2009-12-11 16:26:26 UTC by imcnab
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The problem is worse. Open the second attached example cml file and you can see that the colors of the rings are intercepting each others.
2009-12-09 01:16:42 UTC by donovaly
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- draw for example a cube in Avogadro 1.0
- use the highlight ring feature
Result: one ring is not highlighted
This might be intended because it is nice to be able to look into a bucky ball but is annoying when having several polyhedrons in a drawing. The attached file contains 3 polyhedrons. As result 3 rings of the dodecahedron are not highlighted.
2009-12-09 00:48:39 UTC by donovaly
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trying to populate the entire cell of the attached cif file causes crash.
2009-12-04 15:03:24 UTC by nobody
