[gmx-users] energy units?!

[David]

On Tue, 2004-04-27 at 02:01, Luciano wrote:
>  Hi gmx's users
> 
>  I have a question about units of the energy. What is the normalization
> used to the energy (potential, total,...) in the gromacs ?! How do I to
> calculate the energy in KJ/mol, because the units are not in KJ/mol, all
>   ok?! (ex: I waiting potential energy for water of the ~ (- 46,00 KJ))
> 
>  And, where can I to want the routine (C function) that calculate the
> energy units ?!

You have to divide by the number of molecules. This is trivial for pure
liquids but  not for mixtures. Therefore you have to do it manually, or
use g_energy -nmol XX
> 
>  Thanks in advance ...
> 
>  Luciano
> ######################################################
>                Luciano Tavares da Costa
>              Mestre em Engenharia Química
>    icq #232852036 ; ltcosta at universiabrasil.net  
>   Doutorando Laboratório de Espectroscopia Molecular
>               Instituto de Química - USP
>              
> ######################################################
> 
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
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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