[gmx-users] fullerene topology

[Adam Fraser]

No, I haven't found any... could you point me in the right direction?

Thanks much!
-Adam

On Dec 5, 2007 6:04 PM, Dallas B. Warren <Dallas.Warren at vcp.monash.edu.au>
wrote:

>  Have you looked at the information / forcefields for carbon nanotubes?
>
>
> Catch ya,
>
> Dr. Dallas Warren
> Lecturer
> Department of Pharmaceutical Biology and Pharmacology
> Victorian College of Pharmacy, Monash University
> 381 Royal Parade, Parkville VIC 3010
> dallas.warren at vcp.monash.edu.au
> +61 3 9903 9524
> ---------------------------------
> When the only tool you own is a hammer, every problem begins to resemble a
> nail.
>
>
>  ------------------------------
> *From:* gmx-users-bounces at gromacs.org [mailto:
> gmx-users-bounces at gromacs.org] *On Behalf Of *Adam Fraser
> *Sent:* Thursday, 6 December 2007 5:17 AM
> *To:* Discussion list for GROMACS users
> *Subject:* [gmx-users] fullerene topology
>
> I'm trying to either build or find topology files for buckminster
> fullerene (C60).
>
> Does anyone know where I could find such files?
>
> If not, does anyone know of literature that would help me build C60?
>
> I already have a pdb of the structure... I just need accurate partial
> charges to build the topology file with.  Even then, I'm not confident in
> how well this will model fullerene because I just read this:
>
> "C60 has a tendency of avoiding having double bonds within the
> pentagonal rings which makes electron delocalisation poor, and
> results in the fact that C60 is not "superaromatic". C60 behaves
> very much like an electron deficient alkene..."
> source: http://www.ch.ic.ac.uk/local/projects/unwin/Fullerenes.html
>
> I greatly appreciate any help offered,
> thank you,
> Adam
>
>
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