[gmx-users] g_energy_d average

[Johnny Lu]

Hi.

g_energy_d:
Statistics over 901701 steps [ 0.0000 through 450.8500 ps ], 1 data sets
All statistics are over 90171 points

Energy                      Average   Err.Est.       RMSD  Tot-Drift
-------------------------------------------------------------------------------
Pressure                  0.0989539       0.96    151.279    1.08511  (bar)

(g_energy gives same numbers)

I use libreoffice spreadsheet to open the xvg file output by g_energy_d

Spreadsheet average is 0.4817, over 9018 rows, with standard deviation 153.

Why these two averages are different?

The target pressure is 1 bar.