[gmx-users] g_energy and average value

[Dongsheng Zhang]

Hi, all,

Could anyone tell me how to get the average value of pressure in
g_energy command? The output value of the average of pressure by
g_energy is not the same as the result as I get by hand. The command I
used is:
g_energy -f ../continue.edr -e 1

the output value is:
Energy             Average       RMSD     Fluct.      Drift  Tot-Drift
-------------------------------------------------------------------------------
Pressure (bar)      208.23    463.175    463.103   -28.2168    -28.245
 

The file energy.xvg is


# This file was created by g_energy
# which is part of G R O M A C S:
# Grunge ROck MAChoS
# All this happened at: Thu Dec  1 05:17:36 2005
#
@    title "Gromacs Energies"
@    xaxis  label "Time (ps)"
@    yaxis  label "E (kJ mol\S-1\N)"
@TYPE xy
@ view 0.15, 0.15, 0.75, 0.85
@ legend on
@ legend box on
@ legend loctype view
@ legend 0.78, 0.8
@ legend length 2
@ s0 legend "Pressure (bar)"
    0.000000  168.350006
    0.100000  -191.241074
    0.200000  556.713135
    0.300000  479.822693
    0.400000  814.651672
    0.500000  309.968658
    0.600000  1050.479492
    0.700000  392.853516
    0.800000  396.096100
    0.900000  -35.865143
    1.000000   65.964676

the average value of pressure I got by hand is about 363.9


Thank you for your help!



-- 
Dongsheng Zhang <dong at pampas.chem.purdue.edu>