[gmx-users] Total energy with different energy groups
Mark.Abraham at anu.edu.au
Mon May 28 08:48:24 CEST 2007
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?
More information about the gromacs.org_gmx-users