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
--
Regards,
Dmitri mailto:ddu...@ngs.ru
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