[gmx-users] Heat of Vaporization

[David]

On Wed, 2003-05-07 at 02:02, Alexandre Suman de Araujo wrote:
> David wrote:
> > On Tue, 2003-05-06 at 21:14, Alexandre Suman de Araujo wrote:
> >   
> > > Hi GMXERS!!!!
> > > 
> > > A newbie question that is making me crazy:
> > > 
> > > How to calculate the Heat of Vaporization with GROMACS analisis tools????
> > >     
> > 
> > 
> > DHvap = (Eintra(g) + kT) -  (Eintra(l) + Einter(l))
> > 
> > If we assume that Eintra(g) = Eintra(l) we get
> > 
> > DHvap = kT - Einter(l)
> > 
> > 
> >   
> > > I can't find anything about this in manual...
> > > 
> > > Thank's!!!!
> > >     
> Hi David
> 
> I know this formulation, but I don know how to calculate the Einter(l)
> in GROMACS... it would be the potential energy??? 
The intermolecular part only (LJ+Coulomb) if you have intramolecular LJ
+ Coulomb you you have to compute the total Epot, but in  that case you
also have to compute the Epot of the isolated molecule (Eintra(g))

> 
> Thank you very much for your answer.
> 
> 
> -- 
> Alexandre Suman de Araujo
> asaraujo at if.sc.usp.br
> UIN: 6194055
> IFSC - USP - São Carlos - Brasil
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-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Dept. of Cell and Molecular Biology
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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