AMBER: the box vectors for a Leap generated truncated octahedron

From: Vlad Cojocaru <>
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.

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

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

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 ]

Dr. Vlad Cojocaru
EML Research gGmbH
Schloss-Wolfsbrunnenweg 33
69118 Heidelberg
Tel: ++49-6221-533266
Fax: ++49-6221-533298
EML Research gGmbH
Amtgericht Mannheim / HRB 337446
Managing Partner: Dr. h.c. Klaus Tschira
Scientific and Managing Director: Prof. Dr.-Ing. Andreas Reuter
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Received on Sun Sep 30 2007 - 06:07:37 PDT
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