User c567721ebc
12-02-2008 16:50:51
Hi Everybody,
I have a problem displaying cube files generated by Gaussian. When I open a cube file MarvinSpace nicely displays the isosurface, the problem is that the isosurface is shifted with respect to the atoms. Has anybody encountered similar problem? Is there any work around?
Cheers,
Arek
ChemAxon 909aee4527
13-02-2008 10:24:04
Hi Arek,
we have not experienced this behavior yet. If you can send us an example, we will try to fix it.
Kind regards,
Judit
User c567721ebc
13-02-2008 15:30:54
Judit,
Please find the cube file and screenshots attached to this email. The cube file holds a pi type MO of an adenine nucleobase, as you can see on the screenshots, (file 130b.png shows a side view and 130a.png a top view of the same orbital), the whole MO is vertically shifted with respect to the plane of the base. However, the atoms should be on the node plane of the MO, and that is the case when I display the same cube file using VMD, chimera, or molekel. Thanks for your help. I hope there is a workaround, because I really like MarvinSpace.
Best regards,
Arek
ChemAxon 909aee4527
18-02-2008 10:26:46
Dear Arek,
thank you for the files, we are investigating it and get back soon.
Judit
ChemAxon efa1591b5a
18-02-2009 14:11:19
<span style="font-family: Times; font-size: 16px;">
The further development of Marvinspace has very low priority at the moment. This, however, does not mean that the feature you proposed is not considered to be an important one. At present we do not have enough capacity to do this work.
Thank you for your understanding,
Miklos Vargyas