[gmx-users] Simulating Carbon nanotubes as finite systems in GROMACS

Dr. Vitaly Chaban vvchaban at gmail.com
Fri Dec 5 21:02:40 CET 2014

I believe once you have a topology (bonds...), it is easy to adapt it to
any external force field...

x2top generates topologies for nanotubes.

genbox adds water.

Other things can be done by hand.

On Fri, Dec 5, 2014 at 1:47 PM, Sergio Manzetti <sergio.manzetti at outlook.com
> wrote:

> Dear all, is there a procedure with respective conversion software to run
> a combination of carbon nanotubes (~10å long) with water in GROMACS with
> the GAFF force field?
> Currently, PRODRG, ACpype, MKTOP and OBGMX all fail to make a topology of
> CNTs compatible with GAFF force field.
> Thanks,
> Sergio
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