VMD-L Mailing List

From: Justin Gullingsrud (justin_at_ks.uiuc.edu)
Date: Mon Dec 02 2002 - 09:19:55 CST

Hi Marc,

Have a look at this script from the VMD script library:
http://www.ks.uiuc.edu/Research/vmd/script_library/scripts/orient/

This is a script for aligning molecules along their primary moment of
inertia. There should be enough code in there that you can use to
simply calculate the molecule's moment of inertia and then align
a box along it instead of the molecule itself.

Cheers,
Justin

On Mon, Dec 02, 2002 at 10:59:11AM +0000, Marc Baaden wrote:
>
> Hi,
>
> I wonder whether it is possible to ("easily") fit simple
> geometric (drawable) objects like a box, cylinder or ellipsoid
> to (parts of) a molecule, preferably within VMD ?
>
> This would more or less be trivial if the objects were aligned
> along their axis of inertia, but the point is to get the orientation
> as it is in the molecular structure.
>
> Has anybody come across something similar ?
>
> Marc Baaden
>
> --
> Dr. Marc Baaden - Laboratory of Molecular Biophysics, Oxford University
> mailto:baaden_at_smplinux.de - ICQ# 11466242 - http://www.marc-baaden.de
> FAX/Voice +49 697912 39550 - Tel: +44 1865 275380 or +33 609 843217
> 

-- 
  Justin Gullingsrud        3111 Beckman Institute        217-244-8946
  I been dropping the new science, and I be kicking the new knowledge,
  and I'm seeing to a degree that you can't get in college.  -- b.boys