Hi,
> FINAL RESULTS
>
> NSTEP ENERGY RMS GMAX NAME NUMBER
> 5000 -8.3914E+03 1.4084E+01 3.7616E+01 O 794
[...]
> PM3ESCF = -1020.4525
The QM energy is part of the overall total energy in Amber. So the -8391
kcal/mol total energy above includes E(QM) as well as E(MM). Therefore the
Total energy Amber reports is the true total energy for your QM/MM system,
but as always given with respect to an arbitrary zero. Interpreting this
energy (e.g. for conformational stability) is very tricky, since there is
no entropy component in it.
Kind Regards
Dr. Thomas Steinbrecher
BioMaps Institute
Rutgers University
610 Taylor Rd.
Piscataway, NJ 08854
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Received on Wed Dec 02 2009 - 02:00:03 PST
