Version 1.00
by Maciej Haranczyk

hosted by Logo

About OpenCubMan

OpenCubMan stands for the Open-Source Cubefile Manipulator Program. It is a tool to perform operations on files containing volumetric data representing molecular orbitals or electron densities. This program is an intermediate tool between electronic structure codes (e.g. Gaussian or NWChem) and the true visualization packages (like VMD). The most important feature of OpenCubMan is the ability to integrate electron density represented in the cube file to provide a relation between the fraction of electron and the orbital (or orbital density) contour value used to plot the orbital. Other features include operations like zeroing particular parts of the cube file, scaling, transpositions.
An example of application of OpenCubMan can be seen on the cover of a recent edition of the Science magazine (Feb 15th, 2008). The orbital density presented on the cover was analyzed and prepared with OpenCubMan and later visualized with VMD and PovRay. If you are interested in details, please contact me.

Technical details

The details of methods implemented in OpenCubMan, as well as examples of applications were described in the following article:
"Visualization of molecular orbitals and the related eletron densities" by Maciej Haranczyk and Maciej Gutowski, Journal of Chemical Theory and Computation 2008; 4(5); 689-693. DOI: 10.1021/ct800043a.

First release of OpenCubMan

The release of Version 1.00 is now available. Please download it from SF download page. After you download and extract the file, please see README.1st file for a short manual.
Please visit this website for updates.