[gmx-users] Carbon Nanotube Residue

[Justin A. Lemkul]

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 
structure.

-Justin

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
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-- 
========================================

Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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