[gmx-users] GROMACS XRD analysis

Li, Shi sli259 at g.uky.edu
Thu Aug 30 17:09:59 CEST 2018

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?


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