Calculation of IR spectra using VMD IRspec Plug-in

From: Mikhail Suyetin (msuyetin_at_gmail.com)
Date: Thu Feb 17 2011 - 01:22:00 CST

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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

• Next message: Jérôme Hénin: "Re: forces on fixed atoms"
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• Reply: Axel Kohlmeyer: "Re: Calculation of IR spectra using VMD IRspec Plug-in"
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