Subject: Water structuring in truncated octahedron

From: "Robert B. Best" <[email-masked]>
Date: Thu, 16 Sep 1999 07:22:27 +0200

Hi all

Does anybody know whether the use of a truncated octahedron as opposed
to a cube as a periodic box is known to have an effect on the rdf of water
models. We have run two water boxes at 300K, one a truncated octahedron 
of 846 molecules  and the other a cube of 512 molecules, both with density
exactly 1.00.  The octahedron gives a markedly more structured rdf than the
cube for gOO(r). We are using the SPC/E model implemented in
CHARMM. 

Has anyone got any ideas? Or possibly references to water-only
simulations done in an octahedron, since there are already plenty
for orthogonal boxes.

Thanks

Robert

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Robert Best
89 Sandown Road
Rondebosch 
7700
Cape Town 
South Africa

email: [email-masked]
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