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[lammps-users] Diffusion Coefficient in 2D
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[lammps-users] Diffusion Coefficient in 2D

From: John Smith <johnson21smith@...24...>
Date: Wed, 21 Jun 2017 18:40:26 -0500


I have tried to modify the example script given under SRD to calculate vacf and mean squared displacement and I am attempting to calculate the diffusion coefficient from this. However, the values are not matching and the range is different. I also included the factors necessary for a 2D simulation (details given in examples/DIFFUSE) but this is still giving an incorrect result. I am attaching my input script as well as the output graphs. Please advice!


Attachment: in.srd.pure.nofield
Description: Binary data

Attachment: diffusion_msd.png
Description: PNG image

Attachment: diffusion_vacf.png
Description: PNG image