[gmx-users] Carbon Nanotube Residue

Justin A. Lemkul jalemkul at vt.edu
Fri Jun 20 01:55:30 CEST 2008

I would recommend reading lots of tutorial material and the Gromacs 
manual, especially Chapter 5.  There are also numerous posts from Chris 
Stiles that contain a link to a tutorial he set up a while back for 
doing CNT simulations.

The main point is that you need to generate a topology that calls 
parameters from an existing force field, not modify a force field or 


jolander at rci.rutgers.edu wrote:
> 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.
> Thanks,
> -John
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php


Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


More information about the gromacs.org_gmx-users mailing list