[gmx-users] Calculated and g_energy averages differ

[David van der Spoel]

On Tue, 2004-12-07 at 12:26 +0000, Nuno Micaelo wrote:
> 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.
check newer code (for analysis first). that should work.
> 
-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. 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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