[gmx-users] Re: fullerene topology
adam.n.fraser at gmail.com
Wed Dec 5 19:33:08 CET 2007
I forgot to ask if there is a forcefield for gromacs that will handle
fullerenes. Is there?
On Dec 5, 2007 1:17 PM, Adam Fraser <adam.n.fraser at gmail.com> wrote:
> 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,
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