From: Blake Charlebois (bdc_at_mie.utoronto.ca)
Date: Thu Aug 18 2005 - 05:30:37 CDT
I believe the Orient plugin does that.
From: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] 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.
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:39:50 CST