[gmx-users] g_energy sum

merc mertens merc.mertens at gmx.net
Fri Apr 27 12:24:27 CEST 2007


hello,

when i calculate energies with 

g_energy -f (ener.edr) -b 2000 -sum -o (energy.xvg)

e.g. i get this average in the log:

Statistics over 1000001 steps [ 2000.0000 thru 4000.0000 ps ], 1 data sets

Energy                      Average       RMSD     Fluct.      Drift  Tot-Drift
-------------------------------------------------------------------------------
Coul-SR:Protein-trna     -0.0239528          0          0  0.0381909    76.3818
Total                    -0.0239528         --         --         --         --


but i get this in the output energy.xvg:

@ s0 legend "Coul-SR:Protein-trna"
@ s1 legend "Sum"
  2000.000000  -1171.813721
  2100.000000  -1311.884399
  2200.000000  -1142.125366
  2300.000000  -1169.552979
  2400.000000  -1205.442383
  2500.000000  -1189.931519
  2600.000000  -1148.712402
  2700.000000  -1003.882751
  2800.000000  -1104.013794
  2900.000000  -1076.985474
  3000.000000  -1131.902832
  3100.000000  -1135.494995
  3200.000000  -1080.656250
  3300.000000  -1257.183594
  3400.000000  -1138.595215
  3500.000000  -1107.039062
  3600.000000  -1051.498657
  3700.000000  -1139.150391
  3800.000000  -1070.984741
  3900.000000  -1186.214600
  4000.000000  -1129.730713

the average energies from the log and the xvg do not match. does anybody know what is wrong here?
thank you in advance,

merc
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