Journal of Applied Crystallography

Volume 39, Part 6 (December 2006)

computer programs


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J. Appl. Cryst. (2006). 39, 901-904    [ doi:10.1107/S0021889806041859 ]

MolIso - a program for colour-mapped iso-surfaces

C. B. Hübschle and P. Luger

Abstract: The program MolIso allows the visualization of colour-mapped iso-surfaces from XD grid or GAUSSIAN CUBE files. It is written in C++ and uses the OpenGL and GLUT libraries, and is therefore portable. Linux and Windows versions are currently available. Optically correct looking, transparent visualizations are possible. The molecule inside the iso-surface can be depicted as ball-and-stick or atomic displacement parameter ellipsoid-line models. Screenshots can easily be taken in Portable Pix Map format. Short video clips, with various codecs for presentations, are easy to create.

Keywords: computer programs; charge density visualization.

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