Questions tagged [radial-distribution-function]

Questions about radial distributions functions: g(r).

6 questions with no upvoted or accepted answers
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What's the pair correlation function? What information does it contain?

This question is related to this VASP tutorial, in which the pair correlation function (or radial distribution function: RDF) is utilized to justify whether the solid silicon is melt by AIMD (ab-...
7
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Deriving relations for a hard sphere phase diagram

In Torquato's book "Random Heterogeneous Materials", he has written: $$\frac{p}{\rho kT} = 1+2^{d-1}\eta g_2 (D^{+})\tag{1}$$ where $g_2(D^+)$ is the contact value from the right-side of the ...
6
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Normalizing the radial distribution function

The radial distribution function is defined as: $$g(r)=\frac{dn}{4\pi r^{2} dr \rho}.\tag{1}$$ Why, in the calculation, do you divide twice by the number of molecules? What I mean is something like ...
6
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How to calculate radial distribution functions for MD trajectories without PBC, directly from coordinates with python?

I have been running MD simulations on water droplets with an ion in them. I am trying to implement a python program that could calculate the radial distribution function from ion to oxygen (or ion to ...
5
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How to analyse structure factors calculated from a mixture of isotropic amorphous substrates

I am looking for a way to computationally analyse the interactions between two molecular species (as solute and solvent) in an isotropic mixture using X-ray scattering. Is there a guideline as to how ...
3
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How to get the coordination number from RDF in python ovito?

Basically, I am trying to get the running coordination number (CN), but the result isn't correct? I am multiplying the Radial Distribution Function (RDF) with ...