[gmx-users] g_energy -nbmin -nbmax options

[Juliette N.]

Hi everyone,

I am trying to calculate error of total energy in edr file using -nbmin
-nbmax options. -nbmax 5 is giving 3% error while -nbmax 3000 gives an
error of 0.91. Can one arbitrarily pick a large -nbmax to obtain less error?

g_energy -f*.edr -nmol X -b XXX -o  -nbmin 5 -nbmax 5

Energy                      Average   Err.Est.       RMSD  Tot-Drift
-------------------------------------------------------------------------------
Total Energy                               3.1    XXXXX           XXXXX
(kJ/mol)

-nbmax 3000 gives

Energy                      Average   Err.Est.       RMSD  Tot-Drift
-------------------------------------------------------------------------------
Total Energy                               0.91    XXXXX           XXXXX
(kJ/mol)

Can I report this last 0.91 error for my report instead?
-- 
Thanks,
J.