Thank you very much for your reply rmv.

I have looked into CGenFF tool and .mol2 files, as well as charmm-gui website. Took me a while, and I had a side project that intervened in the meantime, but I am back.

Being a beginner I have not managed to find a very good way of using these to attain the fullerene parameterization. However, I have used the Tk console to set the types of atoms to CG2R61, CG2R66 and FGA1. Although I have managed to successfully create .pdbs and .psfs files through the Tk console, I have yet to run the simulations so I am not sure if this will work to the end.

My system contains three such fullerenes in one single box.

I have not created residues for the structures, because I have not yet found a protocol. I hope it will work this way, I will post here again if I achieve any progress.

On the side, would anyone be able by chance to share a bit more guidance on how one would use the CGenFF tool to create a carbon-structure residue?