<div dir="ltr">Hi,<div class="gmail_extra"><br><div class="gmail_quote">On Mon, Nov 17, 2014 at 6:05 PM, Junju Mu <span dir="ltr"><<a href="mailto:mjju1206@gmail.com" target="_blank">mjju1206@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Developers,<div><br></div><div>Gentle greetings. I would firstly thank you for your hard work in building such a great package for simulations. Thank you!</div><div><br></div><div>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.</div><div><br></div><div>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.</div></div></blockquote><div><br></div><div>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!</div><div><br></div><div>Mark</div><div><br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Thank you in advance!</div><div><br></div><div><br></div><div>Best wishes,</div><div><br></div><div>Junju</div></div>
<br>--<br>
Gromacs Developers mailing list<br>
<br>
* Please search the archive at <a href="http://www.gromacs.org/Support/Mailing_Lists/GMX-developers_List" target="_blank">http://www.gromacs.org/Support/Mailing_Lists/GMX-developers_List</a> before posting!<br>
<br>
* Can't post? Read <a href="http://www.gromacs.org/Support/Mailing_Lists" target="_blank">http://www.gromacs.org/Support/Mailing_Lists</a><br>
<br>
* For (un)subscribe requests visit<br>
<a href="https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-developers" target="_blank">https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-developers</a> or send a mail to <a href="mailto:gmx-developers-request@gromacs.org">gmx-developers-request@gromacs.org</a>.<br></blockquote></div><br></div></div>