[CP2K:688] SE QMMM total energy

Teodoro Laino teodor... at gmail.com
Tue Feb 5 23:34:13 CET 2008


Hi Ben,

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..

ciao,
Teo

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
> help!

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