Daniel Cheong wrote:
Thanks for your reply. I thought so too, but i have checked it several
times. The only thing i changed was the "energygrps =" line in my
.mdp file. Then the inclusion and exclusion of energy monitor groups or
just specifying different energy groups will result in a different total
energy. And the larger the energy group, the greater the difference
when compared to the energy calculated with no energy monitor groups.
i use the exact same initial configuration, topology, index files.
If you use gmxdump to compare your two energy files, what do you get?
Mark
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