Dear GMX users, I am trying to do x-ray diffraction analysis on my simulation results. I found in the old 4.6 version, there was an option to do this under the g_rdf module with -energy flag, but then it was removed after 5.0. The only similar module I can find now is gmx saxs module.
I compared the old *g_rdf *with the new *gmx saxs* module, they seemed to give exactly the same result for my simulation. However, the result looked much like a rdf plot, as for a liquid system, I can still get signal(a peak), which doesn't seem right for an XRD plot (should be no signal for a melted system). So I am wondering if there is a tool in GMX to do an XRD analysis? Is there difference for the old g_rdf and saxs module after version 5.0? Thanks, Shi -- 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-requ...@gromacs.org.
