SE QMMM total energy

Ben Levine ben.l... at gmail.com
Tue Feb 5 23:18:36 CET 2008


Hello,
I am a little confused about the energies being printed out by CP2K
when I run a semiempirical QMMM run.  I'm attempting to run the test
job:

cp2k/tests/QMMM/SE/regtest/water_3.inp


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!

Ben


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