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Old Sep 4th 2017, 07:20 AM   #1
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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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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,
or:
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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