LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Mailing List Archives
[lammps-users] Diffusion Coefficient in 2D
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

[lammps-users] Diffusion Coefficient in 2D


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

Hello,

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!

Sincerely,
John

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

Attachment: diffusion_msd.png
Description: PNG image

Attachment: diffusion_vacf.png
Description: PNG image