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

abhijit Kayal abhijitchemiitd at gmail.com
Fri Dec 5 18:50:53 CET 2014

you can use g_x2top to generate the topology file. You have to add the sp2
carbon atom atom parameter in oplsaa.ff folder accordingly.

On Fri, Dec 5, 2014 at 9:17 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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Abhijit kayal
Research Scholar
Theoretical Chemistry
IIT Kanpur

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