Dear All,
I am trying to obtain coordination number from an RDF profile of solute-solvent interaction. The rdf data has two columns corresponding to r vs g(r). I have used a simple python code to integrate the g(r) up to first minima with the formula:
Integral = r^2 * g(r) * dr
CN = 4 * pi * density * Integral
However, I am getting too high coordination number as 149. Can anyone help me to troubleshoot the issue?
Thanks,
The possible problem might be with the g(r) function.
Is it normalized ?
Your g(r) should be properly normalized such that at large r it's limiting value should be 1.
density should be Number density of atoms per cubic Angstroms. Is it done correctly?
First check your S(q) function. Does it approach 1 at high q values? Which software did you use to determine S(q) function.
Is it neutron or XRD data?
Also as PSR Krishna remarked. We need to use atomic number density value and not mass density.
By integration of g(r) with the distance r. See section "Coordination Numbers" on the page https://en.wikibooks.org/wiki/Molecular_Simulatio/Radial_Distribution_Functions
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