[gmx-users] protein-SWCNT md simulation

Atila Petrosian atila.petrosian at gmail.com
Sun Feb 3 20:17:59 CET 2013

Dear Justin

Thanks for your reply

> You're specifying two force fields and hoping they will work together.
> You need one, unified force field that adequately describes all elements
> of your system.

I used only one force field (amber 03) for both of protein and cnt.

> #include "./cnt.ff/forcefield.itp"

I used cnt.ff folder for cnt in g_x2top. This folder contains 6 files:


In these files, all parameters for carbon atoms of the cnt were taken
from type CA for aromatic carbon atoms in the amber 03 force field.

Thus, I used a single force field.

If my manner is incorrect, please give me more information about correct manner.

How to do md simulation of the protein-cnt system by gromacs?

Best wishes

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