[gmx-users] enthalpy of vaporization II

Pedro Alexandre Lapido Loureiro paloureiro at biof.ufrj.br
Wed Jan 7 12:52:00 CET 2004

> > 
> 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?



Pedro Alexandre Lapido Loureiro
Laboratório de Física Biológica
Instituto de Biofísica

More information about the gromacs.org_gmx-users mailing list