compute_RDF

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1

Dear all

The forth column of output files when we use compute RDF is the coordination number.

I calculated the area under the RDF curve using Trapezoidal approximation
method. The value is too different from that I see in the forth column even if the bin’s size is 1 Angstrom.

I would appreciate if I have your advice.

2

Dear all

The forth column of output files when we use compute RDF is the coordination
number.

I calculated the area under the RDF curve using Trapezoidal approximation
method. The value is too different from that I see in the forth column even
if the bin's size is 1 Angstrom.

yes, because what you did is not correct.

axel.

3

What should I do?

I would appreciate if I have your advice.

4

What should I do?

ever tried using google? or look on wikipedia?

https://en.wikipedia.org/wiki/Coordination_number#Usage_in_quasicrystal.2C_liquid_and_other_disordered_systems

what LAMMPS provides is the integral from 0 to r, of course.

axel.