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Old Sep 4th 2017, 07:20 AM   #1
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Join Date: Aug 2017
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Simulation validation

Dear all,
I've been working on an ionic liquid that I was involved in simulating with Lammps, but when I started to write its paper, I found a mistake (or a neglect) that makes almost all the results useless. I would always compare the pVT simulation data with the corresponding experimental data with an error below 3% for the comparison of V of simulation and experimental (in P, T similar), and so I assumed my simulations are validated, but when a couple of weeks ago, I compared p of simulation and experimental (in V, T similar), I found a very weird error of in average 50, sometimes 300%. What is this mean?
I mean, can I assume that my simulation data are validated and use them for further calculation?

Best regards
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Old Sep 5th 2017, 04:05 PM   #2
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Location: England
Posts: 882
I am trying to understand your post, let me reword what I think you are trying to say:

You are using the LAMMPS computer simulation
First you enter the pressure and temperature, and the volume is the output.
This matches experimental results within 3%
Second you enter the volume and temperature, with the pressure as the output.
But now the result is different from the experiment by more than 50%.

This would suggest to me that either:
you have set the input for LAMMPS incorrectly somehow,
LAMMPS is not suitable for the simulation you are trying to do with it.

My last thought is are you sure the simulations have converged correctly?
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