RE: moments of inertia, principal axes

From: Blake Charlebois (
Date: Thu Aug 18 2005 - 05:30:37 CDT


I believe the Orient plugin does that.


-----Original Message-----
From: [] On Behalf
Of Giovanni Bellesia
Sent: August 18, 2005 5:42 AM
To: Stern, Julie
Subject: Re: namd-l: moments of inertia, principal axes

Stern, Julie wrote:

> Has anyone calculated the moments of inertia and/or the principal axes
and can say
>the best way or point to any helpful scripts? I would need to do this
based on a subset
>of the atoms and not the whole system. Thanks.

I guess the problem is to implement a good and fast algorithm to
diagonalize the matrix of inertia
within TCL and find out the eigenvectors.


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