Chih-Ying Lin wrote:
Hi
After the command,
g_energy -f abc.edr -o abc.xvg
the average values is printed out on the screen.
Energy
Average RMSD Fluct. Drift Tot-Drift
Potential
-267323 375.096 374.647 -0.12711 -63.5543
Kinetic En. 51901.5 259.034 259.015
-0.02151 -10.7574
Total Energy -215421 275.52 274.683 -0.14862 -74.3106
Temperature 302.825 1.51136 1.51125 -0.00013
-0.06277
Pressure (bar) 0.963727 133.498 133.335
0.045602 22.8012
Volume
221.643 0.362625 0.362424 8.36E-05 0.041823
Density (SI) 990.272 1.62111 1.6202 -0.00038
-0.18852
but the average values are different than calculation from the
instantaneous data in the abc.xvg
I sum up all the instantaneous data in the abc.xvg and average them.
I got different average data as those shown up on the screen after
g_energy command.
The average values reported in the .edr file are not necessarily the
averages of the values in the .edr file. See manual appendix.
Mark
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