[gmx-users] R: gas adsorption on CNT

Giulio Scocchi giulio.scocchi at icimsi.ch
Sun Jan 24 11:32:47 CET 2010


Though not a GROMACS user, I always read the very interesting topics of
the mailing list. In this case I could maybe even help :) There is some
info about building nanotubes in the GROMACS wiki/mailinglist and some
nice papers about CNTs made with GROMACS by a someone called Johnson (if
I remember well). Anyway, I would suggest to keep the nanotube rigid, as
long as I suppose you will only simulate a part (in PBC) of a real one
and this part can be considered rigid (see also what has been done in
the literature). Not much will change if you keep it flexible, and you
will spare a lot of computational time. Then, of course, it depends on
what you are trying to calculate and if you are operating (as I suppose)
in PBC. What I would pay much attention, though, is the VdW potential
between the C atoms in the nanotube and your gas molecules, as well as
the type of nanotube.



Message: 2
Date: Sun, 24 Jan 2010 10:46:46 +0330
From: leila karami <karami.leila1 at gmail.com>
Subject: [gmx-users] gas adsorption on CNT
To: gmx-users at gromacs.org
	<f63182a1001232316k58b42600y29f538d3642b6b59 at mail.gmail.com>
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Hi,I want to simulate  gas adsorption on finite  CNT. Does CNT be
or rigid? which is better?  thanks

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