[lammps-users] is the coordination-number calculated from integrating the RDF ?

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1

Dear colleagues,

In the result from "fix rdf", is the coordination-number calculated
from integrating the RDF ? does it have some prefactor ?

Thanks.

BEST,
Xiandong

2

Dear colleagues,

In the result from "fix rdf", is the coordination-number calculated
from integrating the RDF ? does it have some prefactor ?

a) yes, if you integrate the right way.
b) could be, depends on the normalization and whether
   you have a multi-component system.

cheers,
   axel.

3

Xiandong,

Yes and yes.

The coordination number can be obtained from the RDF by integrating
the RDF from 0 to r and then by including a prefactor that consists of
the idealized number of type j particles in that volume. The
prefactor can be computed as:

prefactor = total_type_j_particles * 4 * PI * r^3 / ( 3 * total_box_volume).

Paul