[gmx-users] IR Spectra

[Alexander Alexander]

Hi Andre,

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 ... .

Cheers,
Alex

On Wed, Mar 2, 2016 at 4:32 PM, André Farias de Moura <moura at ufscar.br>
wrote:

> 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
>
> Andre
>
> 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
> > --
> > Gromacs Users mailing list
> >
> > * Please search the archive at
> > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> > posting!
> >
> > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> >
> > * For (un)subscribe requests visit
> > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> > send a mail to gmx-users-request at gromacs.org.
> >
>
>
>
> --
> _____________
>
> Prof. Dr. André Farias de Moura
> Department of Chemistry
> Federal University of São Carlos
> São Carlos - Brazil
> phone: +55-16-3351-8090
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.