VMD-L Mailing List
From: David Cohen-Tanugi (dctanugi_at_mit.edu)
Date: Mon Feb 13 2012 - 13:38:11 CST
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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<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
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