[gmx-users] A question on simulation carbon nanotubes

[Anton Feenstra]

zhangwei wrote:
> Hi,everybody,
> 
>      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?


-- 
Groetjes,

Anton
 _____________ _______________________________________________________
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|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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