[gmx-users] energy units?!

[Luciano]

 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 ?

 Please,
----> And, where can I to obtain the routine (C function) that calculate
the energy units in gromacs directory?! 

 Thanks in advance!

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               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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