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

[Elie M]

Hello,
Thanks for the reply..actually I am trying to reproduce the Molecular dynamics obtained in the paper entitled" Helical Wrapping of SWNT by water soluble Poly (--phenyleneethynylene) , nano letters, 2009, Vol 9 No 4, 1414-1418 where did the MD of 10,0 nanotube with a polymer called PPES. I was able to build the 10,0 nantube but have no idea how to attach the polymer; in other words how to get the positions of the several atoms in the molecule and to attach it to the nanotube to build the supercell which will be ready for calculations..This is the software  am looking for..

Regards
Elie

> Date: Tue, 17 Apr 2012 11:31:15 -0400
> Subject: Re: [Pw_forum] forming a supercell for a (10, 0) nanotube attached to a polymer
> From: akohlmey at gmail.com
> To: elie.moujaes at hotmail.co.uk
> CC: pw_forum at pwscf.org
> 
> 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
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> 
> 
> 
> -- 
> Dr. Axel Kohlmeyer
> akohlmey at gmail.com  http://goo.gl/1wk0
> 
> College of Science and Technology
> Temple University, Philadelphia PA, USA.
 		 	   		  
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