bulk density in RDF.tcl

From: ARTURAS ZIEMYS (ziemys.1_at_osu.edu)
Date: Wed Mar 29 2006 - 10:28:44 CST


I looked through the RDF.tcl script and found the total ("bulk") density expresion as follows :

set density [expr [expr [$toatomlist num]/$volume ]*[$fromatomlist num]]

I was expecting the bulk density to be calculated as total partical number of particals under calculation of RDF devided be volume. If I would try calculate RDF for liquid I would count all particles in my system and would devide by volume to get bulk density for normalization.

Can anybody explain the density expresion in the RDF.tcl script ?

With best

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