Dear all,

I'm interested in calculation of energy of cavity formation for fullerene in water. A way to do it seems to be running COMPASS NVT MD with C60 in water and then extracting the potential energy of water molecules from the trajectory (let's denote this energy as EH2O with C60). After that remove the C60 molecule, compress the cell to the density of liquid water (1 g/cm3) and then run COMPASS NVT on this box of water molecules again to extract the potential energy of water molecules without C60 (EH2O without C60). Finally the energy of cavity formation for C60 in water should be:

(E cavity) = (EH2O with C60) - (EH2O without C60)

Is this procedure correct?

And if so, what quantity this energy of cavity corresponds to in traditional thermodynamic sense (i.e. G of cavity formation, F of cavity formation, H of cavity ofrmation, U of cavity formation... - I want to compare it to some experimentally measured quantity).

Thank you!