hi,gmx-users
I run a simulation with mdrun -rerun like this:
mdrun -s rerun.tpr -rerun md.trr -o rerun.trr -e rerun.edr -g rerun.log
Then I run g_energy -f rerun.edr -o LJ-SR.xvg
I observed a strange behavior that the avarge value of LJ-SR in the screen is
very different from the value in the LJ-SR.xvg. I would like to know how to
produce the difference and which values are correct.
1.The value in the screen :
Last frame read 10000 time 2000.000
Statistics over 1000001 steps [ 0.0000 thru 2000.0001 ps ], 1 data sets
Energy Average RMSD Fluct. Drift Tot-Drift
-------------------------------------------------------------------------------
LJ (SR) -10.8964 243.195 242.098 0.03997 79.9401
gcq#37: "They Were So Quiet About It" (Pixies)
2.The value in the LJ-SR.xvg:
1976.000122 -5333.091309
1977.000122 -5498.676758
1978.000122 -5322.309570
1979.000122 -5375.214355
1980.000122 -5580.856934
1981.000122 -5407.598633
1982.000122 -5369.188477
1983.000122 -5584.138672
1984.000122 -5534.824707
1985.000122 -5361.794922
1986.000122 -5374.747070
1987.000122 -5531.766602
1988.000122 -5464.309082
1989.000122 -5391.916504
1990.000122 -5294.478516
1991.000122 -5369.667969
1992.000122 -5499.476562
1993.000122 -5444.689941
1994.000122 -5333.860352
1995.000122 -5436.152344
1996.000122 -5352.176758
1997.000122 -5397.282227
1998.000122 -5356.059570
1999.000122 -5333.074707
2000.000122 -5425.871582
Jinyao Wang
wan...@ciac.jl.cn
2009-07-01
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