Subject: Fixing coordinates

From: Nikos Kourkoumelis <[email-masked]>
Date: Wed, 02 Apr 1997 11:12:43 +0300

Dear colleagues,
does anyone know how to fix two atoms on an axis (e.g. x-axis)
translating
cartesians coordinates of the whole molecule (containing more than 3
atoms).

I am using babel to convert from one input format to another and I have
the above problem on translating the coordinates.

Thank you in advance,

Nick Kourkoumelis
University of Ioannina - Greece

e-mail: [email-masked]

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From: A J Turner <[email-masked]>
Date: Thu, 3 Apr 1997 10:59:17 +0100 (BST)

Hi!

This can be done using xmol.

Read in structure
Write out as Mopac input
Read in as mopac input
Write out as xyz

Now you have you fixed structure with atoms 1 and 2 on the x axis.

If you require other atoms than 1 and 2, then use the transform function
in xmol.

Best wishes

Alex

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|Alexander J Turner         [email-masked]                  |
|Post Graduate              |http://www.bath.ac.uk/~chpajt/home.html|
|School of Chemistry        |+144 1225 8262826 ext 5137             |
|University of Bath         |                                       |
|Bath, Avon, U.K.           |Field: QM/MM modeling                  |
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