[gmx-users] Enthalpy of Vaporization

Pallavi Banerjee pallavisept at students.iiserpune.ac.in
Tue Oct 6 05:30:59 CEST 2015

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


-Pallavi Banerjee

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