[ase-users] Estimating free energy for NVE MDs

[andreasm at fysik.dtu.dk]

Hi Ase users!

I'm doing ab initio MD simulations using ASE and GPAW. I want to estimate
the free energy using NVE langevin. That is I want to plot the the free
energy as a function of density for a simulated liquid. One could change
the box size and thereby get different densities for the simulation.
However I don't know how to get the entropy from this. Does anyone have
any ideas how to estimate entropy or free energy for this type of MD?

Hope you can help me.

All the best,
Andreas Møgelhøj