[gmx-users] Heat of Vaporization

[David]

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!!!!
-- 
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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