[gmx-users] A question on simulation carbon nanotubes
feenstra at chem.vu.nl
Tue Aug 12 09:02:07 CEST 2003
> I want to simulate carbon nanotubes with gromacs. Within the types of potentials given in Gromacs, I don't know how to construct the bonding interaction in the nanotubes. Could I simulate the bonds in a nanotube with only van de Waals potential?
I don't know enough of the physics of nanotubes. To me they simply appear
like extended aromatics. Why would you not use simple harmonic bonds?
| | |
| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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