From: griadi_at_utalca.cl
Date: Wed Mar 29 2006 - 16:55:07 CST
Arturas,
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]/$volume, which is what you expect for density. If
you try more than one reference atom, you'll get something different, that, I
wouldn't know how to interpret...
Regards,
Gonzalo.
Mensaje citado por ARTURAS ZIEMYS <ziemys.1_at_osu.edu>:
> Hi,
>
>
> I looked through the RDF.tcl script and found the total ("bulk") density
> expresion as follows :
>
> set density [expr [expr [$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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