I am simulating electrode electrolyte simulation and my professor told me to calculate the density of bulk in simulation box, I am clueless about the how to calculate ,also I want to know if charges are equilibriated ,can someone help me out?

  • $\begingroup$ If you are using LAMMPS, as you tag suggests, conveniently LAMMPS provides an easy way to calculate the density of the bulk material in your simulation box by using its thermodynamic output feature, i.e. thermo_style. For charge neutrality, LAMMPS usually generate error/warning in the log file, such as: WARNING: System is not charge neutral, net charge = XXX $\endgroup$ Jul 6 at 13:48
  • 2
    $\begingroup$ Please clarify on the exact problem that you are looking for. It would also be helpful if you can provide additional details about the software and (or) Force field that you have used. $\endgroup$ Jul 6 at 13:51


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