[ESPResSo-users] About correlation property

[marc]

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
discard1]

correlation $msd autoupdate start

Best Regards

Dr. Marc Segovia
CCBG-DETEMA
Facultad de Quimica
Universidad del Republica
11700 Montevideo
Uruguay