[gmx-users] Total energy with different energy groups

Daniel Cheong dcheong at ihpc.a-star.edu.sg
Mon May 28 04:32:20 CEST 2007


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.



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