[Chimera-users] Principal axis of inertia
A. Di Fenza
armida.difenza at sns.it
Thu May 14 06:42:55 PDT 2009
I saw your message on the web and I tried to use your script on Chimera 1.3.
Unfortunately it does not work, it give me the following message:
0 models opened
Do you think it is because of the Chimera version? Do you have suggestion?
Thank you very much,
Oops. That script I posted for calculating the inertia of a molecule
had some problems. The printed matrix of axes was transposed though the
correct axes were used for the displayed ellipsoid. Also I was using
inertia matrix I_ij = sum_over_k(m_k*r_ki*r_kj) omitting the diagonal
term. Should have been I_ij = sum_over_k(m_k*(|r_k| - r_ki*r_kj)). And
finally I incorrectly computed the ellipsoid size along each axis.
Everything was a little bit wrong. Here's the fixed version. Tested in
Chimera version 1.2500 but should work with earlier versions.
-------------- next part --------------
An embedded and charset-unspecified text was scrubbed...
More information about the Chimera-users