[MMTK] coordinates

Konrad Hinsen hinsen@cnrs-orleans.fr
Fri, 22 Nov 2002 18:03:14 +0100


> 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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