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. What's wrong here? Thank you Lin
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