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NPT monte carlo simulation pressure calculation

  1. Jul 6, 2014 #1
    Hello all,

    I have been working on an NPT monte carlo simulation. I would like to know how I can measure the instantaneous pressure of the system at each monte carlo step?
  2. jcsd
  3. Jul 6, 2014 #2


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  4. Jul 6, 2014 #3
    I am applying periodic boundary conditions, and my atoms are sitting on their lattice sites (pretty much). I am trying to figure out the optimum lattice constant for a given pressure and temperature. However, I would like to "monitor" the pressure of the system as a function of monte carlo steps. In NVT monte carlo simulations, even the system reaches a thermal equilibrium with the heat bath, there is still fluctuations in temperature in the system (not the heat bath) besides energy fluctuations. Similar thing is also true for NPT, but I don't exactly know how to measure those fluctuations in NPT monte carlo simulation. I am digging something that has to do with virial, but not sure how to use it at the moment.
  5. Jul 8, 2014 #4
    Last edited by a moderator: May 6, 2017
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