[gmx-users] IR Spectra
alexanderwien2k at gmail.com
Wed Mar 2 16:50:19 CET 2016
Thanks for your response.
That is the definition of the spectra in general in each program, but what
I was wondering is how can I do it specifically in gromacs. If any example
is available ... .
On Wed, Mar 2, 2016 at 4:32 PM, André Farias de Moura <moura at ufscar.br>
> 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
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