Recent content by pyscho

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...

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?

Hello, I am working on a MC simulation of a solid using NVT ensemble with Metropolis algorithm. The botlzman factor is of the form exp(-βΔU(r1,r2...rN)), where U is just the potential energy. From thermodyanmics, dU=dq+dw (dq is the amount of heat put in, and dw is the amount of work done...