VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Wed Feb 15 2012 - 10:17:06 CST

David,
  I assume nobody has a ready-made script that does what you want, but
I expect you should be able to develop your own script for this pretty easily.
I would suggest that you go ahead and try developing a script yourself, and
if you need suggestions on how to improve it, others here may be able to
chime in and give you tips and advice.

Cheers,
  John Stone
  vmd_at_ks.uiuc.edu

On Mon, Feb 13, 2012 at 02:38:11PM -0500, David Cohen-Tanugi wrote:
> Dear All,
> I am following up on an earlier post (to which nobody replied except an
> unhelpful comment about asking Siri) to ask whether anybody have a script
> for calculating the angular distribution function of molecules in a VMD
> trajectory?
> Angular distribution functions are used to map the average angular
> orientation of a molecule (e.g. water) relative to a planar surface as a
> function of spatial position. They are used in papers such
> as here, here and here.
> Many thanks!
> David 

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