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[lammps-users] Testing radial distribution function (rdf) calculation results
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[lammps-users] Testing radial distribution function (rdf) calculation results


From: Ali Morshedi <morshedi1370@...24...>
Date: Wed, 22 Nov 2017 13:35:31 -0800

Dear all,

My own rdf calculations show different results from lammps. Here is a simple test case:

I have 4 atoms at positions x=[1,2,3,4] and y=0 z=0 for all.
box dimensions:

Assume a large simulation box (no pbc contribution).

If rmax=1.5 and nbin=2,