[gmx-users] Enthalpy of vaporization

[Pedro Alexandre Lapido Loureiro]

Hi!

I am doing a parametrization of small alkane with halogen atoms.
When the density is good, the DHvap is not (6 kcal/mol - experimental and 11 
kcal/mol - my simulation) and vice versa.
For the calculation, I am using: DHvap = RT - Einter(liquid state).
To what extent should I expect to reproduce the experimental DHvap value? 

Regards,

Pedro.
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Pedro Alexandre Lapido Loureiro
Laboratório de Física Biológica
Instituto de Biofísica
UFRJ
Brasil