[lammps-users] LRC and No LRC

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1

Hello,

I am working with NVT using (pair_modify mix arithmetic) and (pair_modify tail no). I compared the data calculated by my simulation and the data published in the theory, where I can see that the difference of the pressure between Tail and Tail no, is over 10% in my data, while pressures for the tail and no tail from Paper’s data have a difference under 1%. What could be wrong in my simulation?

Kind Regard,

Octavio

2

there is not enough detail here to make any assessment and give any specific advice.
I can imagine a large number of details where your calculations can be different from those in the publication(s) you are comparing to.

axel.

3

Octavio Castano has shared a OneDrive for Business file with you. To view it, click the link below.
<https://charlesdarwinuni-my.sharepoint.com/:t:/g/personal/octavio_castano_cdu_edu_au/ES64W36uGtJFksBB5GkntTABWSUnGBwWWaD-8DtRxmfqCg>
[https://r1.res.office365.com/owa/prem/images/dc-txt_20.png]<https://charlesdarwinuni-my.sharepoint.com/:t:/g/personal/octavio_castano_cdu_edu_au/ES64W36uGtJFksBB5GkntTABWSUnGBwWWaD-8DtRxmfqCg>
Lammp's code.txt<https://charlesdarwinuni-my.sharepoint.com/:t:/g/personal/octavio_castano_cdu_edu_au/ES64W36uGtJFksBB5GkntTABWSUnGBwWWaD-8DtRxmfqCg>

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4

sorry, but this is not overly helpful. the link to the input does not work (for me) and that would only be half the information.
we would also need to know how the data you are comparing to was computed and analyzed.

axel.

image.png

5

Thank you for your feedback.

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