[gmx-users] Nanotube simulation

[mprabha at fiu.edu]

I genarate cnt from tubegen program It is a public domain program. I used prodrg or x2mtop to create the topoly file. Anyhow you have to tune various parameters. Don't use to pdb2gmx but use x2mtop to genarate topology
> 
> From: Ignacio Rodriguez Fernandez <irf at soton.ac.uk>
> Date: 2005/03/14 Mon AM 10:15:14 EST
> To: gmx-users at gromacs.org
> Subject: [gmx-users] Nanotube simulation
> 
> Hi all,
> 
> Is there anywhere I can find the residue types for a carbon nanotube?
> 
> Has anybody built a PDB file for a carbon nanotube that GROMACS can read?
> 
> In NAMD the residue type is "ARM" ( obtained at
> http://www.ks.uiuc.edu/Training/Tutorials/#nanotubes ) , but GROMACS does
> not recognize it!
> 
> It neither understands the type "UNK" (unknown) created by the program
> "tubegen": http://deaddog.duch.udel.edu/~frey/research/tubegenonline.html
> 
> Thanks.
> 
> --
> Ignacio Rodriguez Fernandez
> 
> Computational Engineering & Design Research Group
> School of Engineering Sciences
> University of Southampton
> Southampton SO17 1BJ
> United Kingdom
> 
> Location: Building 25, room 1035
> Phone: +44 (0) 23 8059 3637
> email: irf at soton.ac.uk
> 
> 
> 
> 
> 
> 
> 
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