[gmx-users] Total energy with different energy groups

Mark Abraham 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?


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