[gmx-users] Infrared

Dmitri Dubov ddubov at ngs.ru
Tue Jan 17 07:59:32 CET 2012

Hi, Hernan.

You wrote 16 Jan 2012 ?., 19:23:27:

> Dear gmx-user,
> I am working in the dinamicas fo aluminophosphates material. I need to
> calculated de IR spectrum from the trajectory. if is it possible to do 
> this with gromacs?, 

GROMACS is great!
Couple years ago I calculated with gromacs IR spectra for water clusters:
"Far-infrared radiation absorption cross section of clusterized water vapor",
Technical Physics Letters, Volume 36, Number 2, 173-176, 
DOI: 10.1134/S1063785010020240

> if someone can help me with this (paper or reviews)  it would be
> great.

see refs [5, 7-9] in our paper.

> Best Wishes
> Hernan

 Dmitri                          mailto:ddubov at ngs.ru
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