[gmx-users] Nanotube simulation

[David van der Spoel]

On Mon, 2005-03-14 at 15:15 +0000, Ignacio Rodriguez Fernandez wrote:
> 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
if it's just carbon it will be quite straightforward to use the x2top
program instead.
> 
> 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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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,          75124 Uppsala, Sweden
phone:  46 18 471 4205          fax: 46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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