[Pw_forum] forming a supercell for a (10, 0) nanotube attached to a polymer

[Axel Kohlmeyer]

On Tue, Apr 17, 2012 at 11:19 AM, Elie M <elie.moujaes at hotmail.co.uk> wrote:
> Dear all,
>
> I am trying to study the dynamics of a (10,0) nanotube attached to a
> polymer. Does anyone know of any code that forms supercells for such
> systems? Any examples on that?

are you sure you are posting to the right forum?
as a q-e calculation, this would likely be very demanding.

what kind of polymer and how much of it?

i've written some plugins for VMD that can
combine coordinate files and remove overlap.
there also is a plugin that can generate a
(10,0)-SWCNT. also, i don't think you want
to start a q-e calculation on this right away,
but do a good equilibration with a classical
model first, or else you'd be wasting a serious
amount of CPU time.

axel.

>
> Thanks
>
> Regards
>
> Elie Moujaes
> University of Notts
> NG7 2RD
> Notts
> UK
>
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-- 
Dr. Axel Kohlmeyer
akohlmey at gmail.com  http://goo.gl/1wk0

College of Science and Technology
Temple University, Philadelphia PA, USA.