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

Junju Mu mjju1206 at gmail.com
Mon Nov 17 18:05:49 CET 2014

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.

Thank you in advance!

Best wishes,

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