No, I haven't found any... could you point me in the right direction? Thanks much! -Adam
On Dec 5, 2007 6:04 PM, Dallas B. Warren <[EMAIL PROTECTED]> wrote: > Have you looked at the information / forcefields for carbon nanotubes? > > > Catch ya, > > Dr. Dallas Warren > Lecturer > Department of Pharmaceutical Biology and Pharmacology > Victorian College of Pharmacy, Monash University > 381 Royal Parade, Parkville VIC 3010 > [EMAIL PROTECTED] > +61 3 9903 9524 > --------------------------------- > When the only tool you own is a hammer, every problem begins to resemble a > nail. > > > ------------------------------ > *From:* [EMAIL PROTECTED] [mailto: > [EMAIL PROTECTED] *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, > Adam > > > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > http://www.gromacs.org/mailman/listinfo/gmx-users > 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 [EMAIL PROTECTED] > Can't post? Read http://www.gromacs.org/mailing_lists/users.php >
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