superheated water vapor molecules

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1

Dear experts,

I am using LAMMPS to simulate 125,000 superheated water vapor molecules, which is my command in NPT relaxation, but the calculated density is not the density of 773K or 1MPa that I found. Could you please tell me the reason and how I should modify my command?Thank you for your help.
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5667d14f8c8b5b822fa5622610d7f3f.png

9616a27120aa05d0ecdd07deee8395d.png

2

Dear experts,

I am using LAMMPS to simulate 125,000 superheated water vapor molecules, which is my command in NPT relaxation, but the calculated density is not the density of 773K or 1MPa that I found. Could you please tell me the reason and how I should modify my command?Thank you for your help.

this is not so much about using LAMMPS but about the physics of your simulation (or your model).

  • is the potential parameterized for simulating water under these conditions?
  • what density are you comparing against? from simulation of the same model? or from experiment?

axel.