VMD-L Mailing List

From: David Cohen-Tanugi (dctanugi_at_mit.edu)
Date: Tue Dec 06 2011 - 09:45:36 CST

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/