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.