Subject: Re: CCL:input orientation

From: "Nathaniel O.J. Malcolm" <[email-masked]>
Date: Mon, 16 Sep 2002 07:40:31 -0100 (BST)

Margret,

Not sure if you have already solved this problem, but just in case you
haven't....

If you use "Opt=z-matrix" and "nosymm" in your input then you should be
able to retain an initial orientation. However you will have to be
very careful in setting up your Z-matrix so that the coordinates you
are interested in are defined first.

Noj

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Dr. N.O.J. Malcolm 
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Tripos UK Ltd
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