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Hi, unless you need the ellipsoid oriented, you could use moleman2 to align the axes of inertia and then type 'stats' to see the extend of the molecule. Is this what you are looking for? Tim -- Tim Gruene Institut fuer anorganische Chemie Tammannstr. 4 D-37077 Goettingen GPG Key ID = A46BEE1A On Thu, 8 Dec 2005, Marius Schmidt wrote: > *** For details on how to be removed from this list visit the *** > *** CCP4 home page http://www.ccp4.ac.uk *** > > > Dear ccpbb'er, > is there anyone out there who has a chunk of code that > can determine an ellipsoid from a set of coordinates. > In this partiular example, a chromophore has to be > inscribed into an ellipsoid and the length of the 3 > axes of the ellipsoid has to be determined. Well, I > could try to write the code myself, but maybe someone > encountered that problem before and can help me out. > > Looking forward to many responses > > M. Schmidt > > > > PD Dr. habil. Marius Schmidt > Physikdepartment E17 > Technische Universitaet Muenchen > James Franck Strasse > 85747 Garching/Germany > email: [EMAIL PROTECTED] > phone: +49-(0)89-2891-2550 > fax: +49-(0)89-2891-2548 >
