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[ESPResSo-users] Computing the structure factor

From: Salvador H-V
Subject: [ESPResSo-users] Computing the structure factor
Date: Fri, 9 Mar 2012 14:45:56 -0600

Hi everybody,

I am simulating a system of particles in 3D interacting with WCA potential.

During the sampling I am storing the configurations via the analyze append command.

I want to calculate the radial distribution function and the structure factor of the suspension.

To compute the structure factor I am using the following steps after (outside) sampling cyle

set sq_file [open "$outputdir/WCA-$temp_ave.sq" "w"]
puts $sq_file "#q \t sq"

set sq [analyze structurefactor 0 24 ]
foreach val $sq {
   foreach {q s} $val {}
   puts $sq_file "$q \t $s"
close $sq_file

I was wondering if am obtaining the average structure factor coming from all stored configurations or just the structure factor of one configuration. 

Any comment or suggestion would be greatly appreciated.

Thanks a lot in advance,



Dr. Salvador Herrera Velarde
Division de Ciencias e Ingenierias
Campus Leon
Universidad de Guanajuato


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