From: Branko (bdrakuli_at_chem.bg.ac.rs)
Date: Sat Feb 19 2011 - 11:54:48 CST
Try to use some semiempirical method to "ascribe" charge to your
nanotube, if it is no too big. For example try with MOPAC, see
http://openmopac.net/. Generally, VMD IR plug-in are not suitable for IR
spectra of relatively small and non-protein molecules.
On 2/17/2011 8:22 AM, Mikhail Suyetin wrote:
> Dear Users,
> I've got a question how to calculate IR spectra of carbon nanotube
> using VMD IRspec Plug-in. It needs charges to form dipole, but C atoms
> in nanotube have no charges.
> Sincerely yours,
> Mikhail Suyetin
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