I forgot to ask if there is a forcefield for gromacs that will handle fullerenes. Is there?
-Adam On Dec 5, 2007 1:17 PM, Adam Fraser <[EMAIL PROTECTED]> 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, > Adam
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