Noé G. Almarza
It is probably not the best way. But you can simulate the system at NVT conditions where liquid-vapor equilibrium exists. Using a large elongated simulation box you will find that the system separates in two phases. Then you can compute the pressure tensor, look at the density of the vapor phase, etc, to determine the density of the two phases and the pressures at coexistence.
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Markus Deserno
You do not want to actually simulate phase coexistence in your simulation. Instead, you want to simulate the fluid and the gas phase separately, but make sure that they are at the same temperature, pressure, and chemical potential. You might want too google the term "Gibbs ensemble", and you will find some useful tools to approach this problem.
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