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

[Sergio Manzetti]

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