From: |
"Robert B. Best" <rbest "-at-" atom.cem.uct.ac.za&g |
Date: |
Thu, 16 Sep 1999 07:22:27 +0200 |
Subject: |
Water structuring in truncated octahedron |
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
--
________________________________________
Robert Best
89 Sandown Road
Rondebosch
7700
Cape Town
South Africa
email: rbest ( ( at ) ) atom.cem.uct.ac.za
________________________________________
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