[gmx-users] fullerene topology
Dallas B. Warren
Dallas.Warren at vcp.monash.edu.au
Thu Dec 6 00:04:45 CET 2007
Have you looked at the information / forcefields for carbon nanotubes?
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
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
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
"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..."
I greatly appreciate any help offered,
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