From: Rob (spamrefuse_at_yahoo.com)
Date: Tue Mar 28 2006 - 22:16:44 CST
Hello,
I've recently moved into the field of carbon
nanotubes (CNTs). I would like to do some pilot
studies on simulating properties of CNTs, most
probably electronic properties.
(So this means static structure calculations, no
molecular dynamics).
My initial approach would be to use free software,
as I have no budget (yet) for buying software.
Hence my question if I can use namd for this?
Ideally I would like to simulate a CNT of
approximately 200 to 300 carbon atoms.
Also, eventually putting some small functional
atoms/molecules on the outside of the tube, to
see electronic property changes.
Advice or hints are very much appreciated.
Thank you,
Rob.
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