[gmx-users] Carbon Nanotube Residue

[Vitaly Chaban]

> I'm new to gromacs and the past week or so I've been digging through the
> archives so that I can simulate a carbon nanotube. I've been able find
> coordinates for the carbon nanotube as well as the parameters for the
> force field. My question is:
> 
> Do I define the parameters in the force field file or can I do it in pdb
> file?
> 
> I'm asking because I'm unable to change the force field file, so if I
> could just define the carbon nano tube residue in the pdb file that would
> help me out a lot.
See also
http://www.gromacs.org/component/option,com_docman/task,doc_details/gid,100/Itemid,26/ for reference
what the topology should like like.

For some time, I was working with the problem of simulating the CNT by means of
GROMACS, and I'll be glad to consult you if you have got any additional
questions.

Best,
Vitaly