[gmx-users] Calculated and g_energy averages differ

Nuno Micaelo micaelo at itqb.unl.pt
Tue Dec 7 13:26:03 CET 2004

Dear gmx developers

I have been calculating the viscosity of my liquid simulations using the
non-equilibrium method implemented in gromacs 3.1.4.
Using g_energy to extract the data and average value of 1/Viscosity(SI), I
notice that the output average of g_energy is very very different from
the average calculation that i do from all the 1/Viscosity(SI) data.
I'm shure that my calculation is correct and I suspect that the
average value obtained by g_energy for this property only, is incorrect.



      Nuno Miguel da Silva Micaelo

Instituto de Tecnologia Química e Biológica
       Universidade Nova de Lisboa
Avenida da República, EAN, ITQB II, Piso 6
              Apartado 127
            2781-901 Oeiras

   ITQB - Protein Modeling Group


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