[MMTK] coordinates

SUNIL KUMAR SHUKLA sunilks@che.iitb.ac.in
Sat, 23 Nov 2002 21:52:51 -0500 (GMT)


But which method u use to convert Z matrix to cartesian coordinates.
is it the transformation matrix by Flory or Mattice.
please tell me.
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.
> 
> 
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