VMD-L Mailing List

From: Dudo (dudomail_at_gmail.com)
Date: Tue Dec 06 2011 - 10:30:41 CST

ask Siri

On Tue, Dec 6, 2011 at 4:45 PM, David Cohen-Tanugi <dctanugi_at_mit.edu> wrote:

> Dear All,
>
> Does 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<http://www.google.com/url?sa=t&rct=j&q=&esrc=s&source=web&cd=4&ved=0CEEQFjAD&url=http%3A%2F%2Fmingus.sci.ccny.cuny.edu%2F10-JChemPhys_105_4294.pdf&ei=5jfeTv2ZLunC2wXU9sj1BA&usg=AFQjCNFctkGhXHt-LXZV9KcAYeBkWQEf1g&sig2=3W3cL0Zx2WxncK5OWDxk5A>,
> here <http://mm.seas.upenn.edu/ql/www/reference/ORR/Izvekov01b.pdf> and
> here <http://zeppola.mit.edu/pubs/034-JPhysChemB-108-15865-2004.pdf>.
>
> Many thanks!
> David
>
> David Cohen-Tanugi | Ph.D. Candidate | Jeffrey C. Grossman Group |
> Massachusetts Institute of Technology | Department of Materials Science &
> Engineering | 609-902-6850 | dctanugi_at_mit.edu | www.mit.edu/~dctanugi/
> 

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