[gmx-users] IR Spectra

André Farias de Moura moura at ufscar.br
Wed Mar 2 16:32:29 CET 2016

in a nutshell: you need to compute the velocity autocorrelation function
and then its Fourier transform.

you should mind about proper sampling of velocities and trajectory length
among other technical issues, but that's up to you to decide, based on a
mixture of trial-and-error and some literature survey to see what other
people have done (not something new, it has been done before a lot of times
already - maybe not with GROMACS, but it has been done anyway)

I hope it helps


On Wed, Mar 2, 2016 at 12:18 PM, Alexander Alexander <
alexanderwien2k at gmail.com> wrote:

> Dear Gromacs user,
> I want  to calculate the IR spectra for a bulk crystal, I would be so
> appreciated if you let me know how to do so in Gromacs.
> Best regards,
> Alex
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Prof. Dr. André Farias de Moura
Department of Chemistry
Federal University of São Carlos
São Carlos - Brazil
phone: +55-16-3351-8090

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