Plotting radial distribution function

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1

To obtain the graph of radial distribution function , Is g® plotted against the bin cordinate? What is the unit of the coordinate ? Is it Angstroms for real units.

Also what is logic behind deciding number of bins to use in computing rdf using compute command.

compute myRDF all rdf 500
fix avrdf all ave/time 1 1 1000 c_myRDF file rdf.dat mode vector

So the column 3 of my rdf file gives me g® and column 2 as bin coordinate. So plotting column 2 and 3 can give me radial distribution graph?

2

g® is plotted against r. For a histogram like compute rdf tallies,

then yes, the bin coordinate is r. See the units command doc

page for the units of r.

Steve

3

Thanks Steve …

I have question how many bins to use in compute rdf function? How to decide the number.

Thanks

4

Thanks Steve ....

I have question how many bins to use in compute rdf function? How to decide
the number.

so that you get a sufficient resolution, i.e. are not missing any
significant features, and so that there is not too much noise.

axel.