DeutschMolShape is a Perl-Script for determining the size of guest molecules and host cavities from the electron density of a quantum mechanical calculation with Gaussian03. The input for MolShape is the electron density of a structure as a cube file, that has been produced by cubegen. The program cubegen is included in the shipment of Gaussian03.
The script has been developed by Axel Müller in the scope of his PhD thesis at the Saarland University in the group of Prof. Dr. Gerhard Wenz and can be downloaded from this home page. Please read the detailed installation guide. A short manual is also available.
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