[gmx-users] enthalpy of vaporization II

[Pedro Alexandre Lapido Loureiro]

> > 
> What do you mean you can not reproduce the results? You may need to read
> carefully the small print about cut-off treatment etc. (and even so, not
> everything is written and/or done such that it can be reproduced...).
> 
> By the way, OPLS has most of the atom types present for similar
> molecules. It should be possible to modify your atom types to be
> standard OPLS ones. That is what I would use as a starting point.
> 
> 
> 
> 
Thank you once more for your suggestions!
But returning to the equation DHvap = RT - Einter(liq.),
there are two major assumptions: we assume an ideal gas behavior (PV = nRT) 
and we assume that the intramolecular energy is the same both in the gas and 
liquid states.
In that case the fact that I am not able to reproduce both density and 
enthalpy of vaporization would be secondary to those approximations?

Regards,

Pedro.

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