[gmx-users] Total energy with different energy groups
Mark.Abraham at anu.edu.au
Mon May 28 07:12:42 CEST 2007
Daniel Cheong wrote:
> 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
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