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[ESPResSo-users] About correlation property

From: marc
Subject: [ESPResSo-users] About correlation property
Date: Tue, 6 Nov 2012 13:35:20 -0200 (UYST)
User-agent: SquirrelMail/1.4.15

Hi Everybody

I am using the new correlation property to calculate diffusion constant in
a system with 800 beads. But a question arise , the msd number isn't the
diffusion constant by a factor of 6. This is right or 3D is taken in
account an only a factor 2 applies ?

Below is as I set the script.

set pox [observable new particle_positions all]

set msd [correlation new obs1 $pox corr_operation
square_distance_componentwise tau_lin 2 tau_max 2 dt 0.005 compress1

correlation $msd autoupdate start

Best Regards

Dr. Marc Segovia
Facultad de Quimica
Universidad del Republica
11700 Montevideo

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