[gmx-users] Total energy with different energy groups

Daniel Cheong dcheong at ihpc.a-star.edu.sg
Mon May 28 08:42:43 CEST 2007

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.

Mark Abraham wrote:
> Daniel Cheong wrote:
>> Hi,
>> I am trying to calculate the initial energy of some molecular 
>> configuration that I have.  I have also defined some energy groups.  
>> This gives me a set of energy values.  However when I changed the 
>> energy monitor groups, and repeat the calculation on the same 
>> configuration, i get a different total energy.  This seems strange to 
>> me.  I was under the impression that while the mutual interactions of 
>> the energy groups will of course be different, the total energy of 
>> the system should be the same regardless of what energy groups I 
>> define.  Is that right, or am i missing something altogether?  Thanks 
>> for any help.
> Probably you're not doing the same calculation. You are right, in that 
> the energy monitor groups will not affect the calculation of the total 
> energy.
> Mark
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