[gmx-users] fullerene topology
adam.n.fraser at gmail.com
Wed Dec 5 19:17:21 CET 2007
I'm trying to either build or find topology files for buckminster fullerene
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..."
I greatly appreciate any help offered,
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