[gmx-users] Calculated and g_energy averages differ
David van der Spoel
spoel at xray.bmc.uu.se
Tue Dec 7 16:43:45 CET 2004
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 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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