[MMTK] coordinates

SUNIL KUMAR SHUKLA sunilks@che.iitb.ac.in
Sat, 23 Nov 2002 21:32:04 -0500 (GMT)


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---559023410-851401618-1038105124=:19704
Content-Type: TEXT/PLAIN; charset=US-ASCII

hi Sir
i am sending the file in txt format for internal coordinates and alog
with this file jpg file of pentane is also attached in which the numbering
sequenece is given. and my question will be much clearer.
thanks 
regards



SUNIL KUMAR SHUKLA
CHEMICAL ENGG.
229, HOSTEL-6
INDIAN INSTITUTE OF TECHNOLOGY,BOMBAY
MUMBAI


On Sat, 23 Nov 2002, Konrad Hinsen wrote:

> Date: Sat, 23 Nov 2002 13:25:43 +0530
> From: Konrad Hinsen <hinsen@cnrs-orleans.fr>
> To: D. Joe Anderson <deejoe@iastate.edu>
> Cc: mmtk@python.net
> Subject: Re: [MMTK] coordinates
> 
> "D. Joe Anderson" <deejoe@iastate.edu> writes:
> 
> > "prochiral" just means that the atom in question is not a center of
> > chirality, but were an addition or substitution made at that atom, it would
> > become a chiral center.  If a reaction happening on one side of the molecule
> > would produce an absolute configuration of "S" then that side of the
> > molecule is the "pro S" side, if "R" then that is the "pro R" side.
> 
> Thanks for the explanation. This is a categorization of conformations,
> so as I said before, it doesn't really play a role in defining
> coordinates. To specify a configuration of a molecule, you need
> numbers for a complete set of internal coordinates.
> 
> Konrad.
> 
> 
> _______________________________________________
> mmtk maillist  -  mmtk@starship.python.net
> http://starship.python.net/mailman/listinfo/mmtk
> 

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