AMBER Archive (2004)

Subject: Re: AMBER: nanotube parameters

From: Andreas Svrcek-Seiler (svrci_at_tbi.univie.ac.at)
Date: Mon Dec 20 2004 - 04:02:56 CST

Hi,
> I am trying to establish some parameters for a single walled carbon nanotube.
...Some time ago I played around with ghemical
(http://www.uku.fi/~thassine/ghemical/)
and built a buckmister fullerene. Since I found this a nice system (nice
correspondence between symmetry and degeneracy of eigenfrequencies) I sent
it to Jay Ponder, who fixed the parameters and included it into the
"tinker" test systems. Though mm3 parameters are used, you might have a
look at ${TINKERHOME}/test/bucky.{int,key,xyz} and do a comparison.
maybe it helps.
good luck
Andreas
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