Gaussian Cube Files

Is support for volumetric data as in Gaussian Cube Files ready for testing in MarvinSpace yet?





If not, do you have an estimate of when?

The grid support is not ready yet, but certainly it is in the timeline.


Its development will start after the 1.0 release, so it is expected in summer.


Regards,


Judit

I just downloaded MarvinSpace 1.0, and it still doesn't seem to read Gaussian Cube files. I get the atomic positions but no surface data.





Is this still being worked on? The ability to display molecular orbital and other surfaces is absolutely essential for my application.

We are sorry that the volumetric part is not read yet from the Gaussian Cube files. We had some delay with the 1.0 release, so the GC import also delays a bit. The fact is, that we could implement it in a short time, but there are a lot of other features missing as well. Can you tell us how urgent is this support to you?

Support for Gaussian Cube Files is the major reason I am looking at Marvin. I have a teaching application that currently uses MDL Chime, but Chime does not correctly read and render Cube files. I have been searching for a 3D display program that will let me show molecular orbitals for some time.





I know that this is probably not what a lot of your users require, but still I think that there are numerous researchers and teachers who would like to be able to display orbitals generated by Gaussian in a web format.

Basic support for Gaussian Cube files is available in MarvinSpace 1.0 beta version. Basic means that if you load a .cube file, the molecule and its surface will be read and displayed, but you cannot map properties from other .cube files onto this surface yet.

Gaussian Cube files are now ready to to the first testing!





After loading a .cube file, the molecule and its molecular surface should appear. You may select File -> Open property file.. where you can select an other .cube file which will be mapped onto the surface. It will be colored by standard rainbow colors.


It is fully customizable through the API, but still not through the basic GUI.





We welcome all suggestions and requests.





This feature is available in MarvinSpace 1.1 that can be downloaded as a patch from here.