could not find the lammps command to compute the residence autocorrelation function

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1

Dear lammps users,
I am trying to reproduce the residence autocorrelation function results from the paper: pressure-driven supercritical CO2 transport through a silica nanochannel.
Here is the part related to the residence autocorrelation function in the paper.

image.png

I have searched the mailing list but still cannot find the right command or the method to compute the residence autocorrelation function in lammps.
I would really appreciate it if someone can give me a suggestion.
Regards,
Dave Huang
2nd year Ph.D. student
University of Notre Dame
Department of Aerospace and Mechanical Engineering
150D Comsel Lab
Tel: 573-578-0869
dhuang2@…46…

2

Dear lammps users,
I am trying to reproduce the residence autocorrelation function results from the paper: pressure-driven supercritical CO2 transport through a silica nanochannel.
Here is the part related to the residence autocorrelation function in the paper.

image.png

I have searched the mailing list but still cannot find the right command or the method to compute the residence autocorrelation function in lammps.

​look carefully in the paper for hints/explanations and consider contacting the authors. it is very likely, that this is not compute during an MD run, but with a custom code in post-processing.

axel.​

3

Got it. Thanks for the suggestion!
Dave