I forgot to ask if there is a forcefield for gromacs that will handle fullerenes. Is there?<br><br>-Adam<br><br><div class="gmail_quote">On Dec 5, 2007 1:17 PM, Adam Fraser <<a href="mailto:adam.n.fraser@gmail.com">adam.n.fraser@gmail.com
</a>> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">I'm trying to either build or find topology files for buckminster fullerene (C60).
<br><br>Does anyone know where I could find such files?<br>
<br>
If not, does anyone know of literature that would help me build C60?<br>
<br>
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:<br>
<br>
<div style="margin-left: 40px;">"C60 has a tendency of avoiding having double bonds within the <br>
pentagonal rings which makes electron delocalisation poor, and <br>
results in the fact that C60 is not "superaromatic". C60 behaves <br>
very much like an electron deficient alkene..."<br>
source: <a href="http://www.ch.ic.ac.uk/local/projects/unwin/Fullerenes.html" target="_blank">http://www.ch.ic.ac.uk/local/projects/unwin/Fullerenes.html</a><br>
</div>
<br>
I greatly appreciate any help offered,<br>
thank you,<br><font color="#888888">
Adam
</font></blockquote></div><br>