<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN">
<HTML><HEAD>
<META http-equiv=Content-Type content="text/html; charset=us-ascii">
<META content="MSHTML 6.00.2900.3199" name=GENERATOR></HEAD>
<BODY>
<DIV dir=ltr align=left><SPAN class=865220423-05122007><FONT face=Arial
color=#0000ff size=2>Have you looked at the information / forcefields for
carbon nanotubes?</FONT></SPAN></DIV>
<DIV> </DIV><!-- Converted from text/plain format -->
<P><FONT size=2>Catch ya,<BR><BR>Dr. Dallas Warren<BR>Lecturer<BR>Department of
Pharmaceutical Biology and Pharmacology<BR>Victorian College of Pharmacy, Monash
University<BR>381 Royal Parade, Parkville VIC
3010<BR>dallas.warren@vcp.monash.edu.au<BR>+61 3 9903
9524<BR>---------------------------------<BR>When the only tool you own is a
hammer, every problem begins to resemble a nail.</FONT> </P>
<DIV> </DIV><BR>
<BLOCKQUOTE
style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #0000ff 2px solid; MARGIN-RIGHT: 0px">
<DIV class=OutlookMessageHeader lang=en-us dir=ltr align=left>
<HR tabIndex=-1>
<FONT face=Tahoma size=2><B>From:</B> gmx-users-bounces@gromacs.org
[mailto:gmx-users-bounces@gromacs.org] <B>On Behalf Of </B>Adam
Fraser<BR><B>Sent:</B> Thursday, 6 December 2007 5:17 AM<BR><B>To:</B>
Discussion list for GROMACS users<BR><B>Subject:</B> [gmx-users] fullerene
topology<BR></FONT><BR></DIV>
<DIV></DIV>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">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>Adam
</BLOCKQUOTE></BODY></HTML>