Justin A. Lemkul wrote:
I would recommend reading lots of tutorial material and the Gromacs
manual, especially Chapter 5. There are also numerous posts from Chris
Stiles that contain a link to a tutorial he set up a while back for
doing CNT simulations.
I agree, and note that there's some useful material here
http://wiki.gromacs.org/index.php/Carbon_Nanotube
Mark
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