Isothermal-isobaric ensemble

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Variables:

  • N (Number of particles)
  • p (Pressure)
  • T (Temperature)

The classical partition function, for a one-component atomic system in 3-dimensional space, is given by

where


References

  1. D. Frenkel and B. Smit, "Understanding Molecular Simulation: From Alogrithms to Applications", Academic Press