[gmx-users] fullerene topology
adam.n.fraser at gmail.com
Thu Dec 6 04:53:20 CET 2007
No, I haven't found any... could you point me in the right direction?
On Dec 5, 2007 6:04 PM, Dallas B. Warren <Dallas.Warren at vcp.monash.edu.au>
> Have you looked at the information / forcefields for carbon nanotubes?
> Catch ya,
> Dr. Dallas Warren
> Department of Pharmaceutical Biology and Pharmacology
> Victorian College of Pharmacy, Monash University
> 381 Royal Parade, Parkville VIC 3010
> dallas.warren at vcp.monash.edu.au
> +61 3 9903 9524
> When the only tool you own is a hammer, every problem begins to resemble a
> *From:* gmx-users-bounces at gromacs.org [mailto:
> gmx-users-bounces at gromacs.org] *On Behalf Of *Adam Fraser
> *Sent:* Thursday, 6 December 2007 5:17 AM
> *To:* Discussion list for GROMACS users
> *Subject:* [gmx-users] fullerene topology
> 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,
> gmx-users mailing list gmx-users at gromacs.org
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users