AMBER: the box vectors for a Leap generated truncated octahedron

From: Vlad Cojocaru <Vlad.Cojocaru.eml-r.villa-bosch.de>
Date: Fri, 28 Sep 2007 10:48:33 +0200

Dear Markus, AMBER users,

I have seen your email from February 2006 regarding the lattice vectors
of a Leap generated trucated octahedron.
http://archive.ambermd.org/200602/0210.html

Could you (or somebody else) tell me whether the vectors you describe
there are the correct vectors for the truncated octahedron generated by
Leap?

Could you (or somebody else) explain to me shortly or point me to a
reference on how to generate the lattice vectors for a given box shape ?

Thank you very much
Best wishes
vlad

P.S. The vectors you indicated in the email was:
a= [d 0 0]
b= [-d/3 2/3*sqrt(2)*d 0]
c= [-d/3 -1/3*sqrt(2)*d -1/3*sqrt(6)*d ] 


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Dr. Vlad Cojocaru
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Fax: ++49-6221-533298
e-mail:Vlad.Cojocaru[at]eml-r.villa-bosch.de
http://projects.villa-bosch.de/mcm/people/cojocaru/
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Received on Sun Sep 30 2007 - 06:07:37 PDT
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