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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