Re: bulk density in RDF.tcl

Date: Wed Mar 29 2006 - 16:55:07 CST


Whenever I've done RDFs with RDF.tcl, I want to calculate the g(r) of the
waters (toatoms) related to ONE specific atom (fromatom). Then, that expression

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

becomes 1*[$toatomlist num]/$volume, which is what you expect for density. If
you try more than one reference atom, you'll get something different, that, I
wouldn't know how to interpret...


Mensaje citado por ARTURAS ZIEMYS <>:

> Hi,
> 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
> Arturas

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