[CP2K:688] SE QMMM total energy
teodor... at gmail.com
Tue Feb 5 22:34:13 UTC 2008
check better.. the 3rd column contains always the kinetic energy of
the full system (QM+MM)..
we don't do any difference at that level.. we don't even distinguish
if an atom is MM or QM at that level..
On 5 Feb 2008, at 23:18, Ben Levine wrote:
> I've found that the kinetic energy column of the .ener file only
> contains the MM portion of the kinetic energy. In addition the total
> energy is the sum of this energy and the potential energy, but does
> not include the QM kinetic energy. Finally, I've noticed that the
> total energy is not conserved even when I add the QM energy in by
> hand. This suggests that I am missing another component of the
> energy, or that this job is not conserving energy. Thanks for your
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