[gmx-users] energy units?!

[David van der Spoel]

On Tue, 2004-04-27 at 15:54, Luciano wrote:
>  Hi David,
> 
>  ok, but for example: a simple system such as Argon I waiting the
> potential energy about ~ -10 KJ/mol. I have perform MD with 150 Argon
> particles (a LJ liquid, with ffoplsaa parameters in the gromacs). The
> result plotted in the energy.xvg file is about ~ - 0.9. It doing just
> <E>/N, the final result not is equal ~ -10 KJ/mol. Are where the
> Avogadro factor in this calculation ?
It's in the /mol

What temperature and pressure do you use, do you have real parameters or
dimensionless?
> 
>  Please,
> ----> And, where can I to obtain the routine (C function) that calculate
> the energy units in gromacs directory?! 
Units aren't calculated
> 
>  Thanks in advance!
> 
> ######################################################
>                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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