Questions tagged [radial-distribution-function]
Questions about radial distributions functions: g(r).
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Generating special quasirandom structures (SQS) for surface calculations?
Given that most of the available codes for performing DFT calculations work with periodic boundary conditions, there are tools like mcsqs as a part of the Alloy ...
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How to calculate RDFs for MD trajectories without PBC, directly from coordinates? [closed]
I have been running MD simulations on water droplets with an ion in them. I am trying to implement a program that could calculate the radial distribution function from ion to oxygen (or ion to ...
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Normalization condition in evaluating the radial distribution function for a hard-spheres system
I am trying to simulate a 3D hard-spheres in a box system in Python. The idea behind this is that I have to create a system in a 1x1x1 box with periodic boundary conditions and with $N = 500$ ...
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Compute RDF between COMs of two selections (or groups) using GROMACS
I have been using gromacs since years but I am always confused when I want to perform the following task: compute the RDF (radial distribution function) between the ...
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How should I generate a radial distribution function (RDF) for an MD trajectory with python?
I am attempting to analyse the radial distribution function (oxygen to oxygen) for a ~400ps simulation on a droplet of water (MD done with NAMD). I am using the python library MDAnalysis to do this. ...
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Deriving relations for a hard sphere phase diagram [closed]
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 ...
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