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?
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.
Thanks Steve …
I have question how many bins to use in compute rdf function? How to decide the number.
Thanks Steve ....
I have question how many bins to use in compute rdf function? How to decide
so that you get a sufficient resolution, i.e. are not missing any
significant features, and so that there is not too much noise.