From: Giovanni Bellesia (giovanni.bellesia_at_ucd.ie)
Date: Thu Aug 18 2005 - 04:42:20 CDT
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