Dear gmx_users, I have a question regarding the 4.5.4 version of gromacs, and the g_energy program. In the past I had used g_energy with the -aver option, which would give me partial sums along with my instantaneous energy values at each output step. This allowed me to take the difference between two successive partial sums divided by the my nstenergy value to get the average energy over that output period. Now when I use the -aver option my output contains my instantaneous value, and what is said to be the exact average.
I have the feeling that this exact average is what I used to calculate by hand, i.e the average of the energy over each output period. I tried to test this by calculating the average by hand using gmxdump and my ener.edr file and my numbers match up to the fourth decimal place, but aren't exactly the same. Is this difference simply because gmxdump is truncating the energy values and giving them to me at lower precision? Am I correct on my assumption of what this -aver option is giving me? Any guidance would be appreciated as I'm not so good at understanding the source code. Thank you in advance Jake Spooner
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