[MMTK] coordinates

SUNIL KUMAR SHUKLA sunilks@che.iitb.ac.in
Sat, 23 Nov 2002 00:15:38 -0500 (GMT)


sorry sir to send it in microsoft word
i will send it in txt format
bye



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


On Fri, 22 Nov 2002, Konrad Hinsen wrote:

> Date: Fri, 22 Nov 2002 22:33:36 +0530
> From: Konrad Hinsen <hinsen@cnrs-orleans.fr>
> To: sunilks@che.iitb.ac.in
> Cc: mmtk@python.net
> Subject: Re: [MMTK] coordinates
> 
> > PRO R and PRO S
> > supose we have a polymer chain of pentane.
> > then the hydrogen atoms placed the third carbon atom from either side are
> > said to possess pro R and pro S dihedral angle type.
> > this pro R and pro S is valid for all other hydrogen atoms except two i.e
> > on the first and last state which are in trans state with respect to
> > backbone ..
> 
> I can't say that I understand the difference between R and S... Anyway,
> it seems to be irrelevant for the purpose of finding Cartesian coordinates.
> What MMTK requires is a Z Matrix. In the Z Matrix, you specify precisely
> what each dihedral angle means, and any arrangement can be covered.
> 
> >  i am sending u the next file in attachment ..from there it will be
> > clear thanks
> 
> Sorry, I can't read Microsoft Word files on my computer.
> 
> Konrad.
> -- 
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