[gmx-developers] Query about the detailed algorithm used when calculating the structure factor using 'g_rdf -sq'

[Mark Abraham]

Hi,

On Mon, Nov 17, 2014 at 6:05 PM, Junju Mu <mjju1206 at gmail.com> wrote:

> Dear Developers,
>
> Gentle greetings. I would firstly thank you for your hard work in building
> such a great package for simulations. Thank you!
>
> I have recently calculated the structure factor for my systems using
> 'g_rdf -sq' option, and wanted to compare my profiles to those from
> experiment papers. However, I could not find the detailed algorithm for
> this calculation. What I could find is it used FFT (fast Fourier transform)
> algorithm, but I could not find out what exactly the equations were.
>
> I wonder if you could kindly show me the detailed equations for doing the
> 'g_rdf -sq' option, so that I could know what should I do with my results.
>

It's an unpleasant truth, but the best/only documentation is probably the
source code. But at least you can see it! In src/gromacs/gmxana/gmx_rdf.c
you can find pretty much all there is to see. Do ask if you find something
there that's too impenetrably cryptic!

Mark

Thank you in advance!
>
>
> Best wishes,
>
> Junju
>
> --
> Gromacs Developers mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-developers_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-developers
> or send a mail to gmx-developers-request at gromacs.org.
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-developers/attachments/20141117/33ea69e4/attachment.html>