[gmx-users] protein-SWCNT md simulation

[Atila Petrosian]

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:

ffcnt.atp
ffcnt.rtp
ffcnt.n2t
ffcntbon.itp
ffcntnonbon.itp
forcefield.itp

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