[gmx-users] Enthalpy of Vaporization

[Pallavi Banerjee]

My system is one molecule of Propanamide. I need to see if my force field
makes the molecule water soluble or not, for which I would need its
cohesive energy, and this in turn would require the heat of vaporization.
So, I should include the total potential energy for both gas and liquid
phase in the following calculation : (U gas - U liq) / Nmol + RT. Is that
right?

Thanks

-Pallavi Banerjee