SE QMMM total energy

[Ben Levine]

Hi Teo,
Thanks for the quick reply.  I double checked, and perhaps I am
misunderstanding, but I definitely see only the MM kinetic energy.
I've copied and pasted the *.ener file below, along with the results
of grep "KINETIC ENERGY water_3.out".  If you run the job and do not
see the same thing perhaps my code is incorrectly compiled:

#     Step Nr.          Time[fs]        Kin.[a.u.]
Temp[K]            Pot.[a.u.]        Cons Qty[a.u.]        UsedTime[s]
         0               0.000         0.007077832
298.000000000       -12.809514104       -12.802436272
0.000000000
         1               2.500         0.005420139
228.205672863       -12.804431644       -12.799011505
0.095200000
         2               5.000         0.006138792
258.463331938       -12.804688607       -12.798549815
0.072100000
         3               7.500         0.007778487
327.499874002       -12.808075058       -12.800296571
0.073800000
         4              10.000         0.005819755
245.030837176       -12.800384559       -12.794564803
0.078000000
         5              12.500         0.007197011
303.017835818       -12.800900046       -12.793703035
0.075100000
         6              15.000         0.009421318
396.668471214       -12.804785621       -12.795364303
0.077100000
         7              17.500         0.006764566
284.810483243       -12.793108105       -12.786343539
0.087400000
         8              20.000         0.009602296
404.288216059       -12.790813569       -12.781211273
0.126100000
         9              22.500         0.013706087
577.071318572       -12.798208347       -12.784502260
0.078300000
        10              25.000         0.006822406
287.245730917       -12.777369767       -12.770547361
0.081400000

 MM INITIAL KINETIC ENERGY[hartree]    =
0.707783199322E-02
 QM INITIAL KINETIC ENERGY[hartree]    =
0.263031052446E-02
 MM KINETIC ENERGY[hartree]   =          0.542013896787E-02
0.542013896787E-02
 QM KINETIC ENERGY[hartree]   =          0.178622768263E-02
0.178622768263E-02
 MM KINETIC ENERGY[hartree]   =          0.613879208008E-02
0.577946552398E-02
 QM KINETIC ENERGY[hartree]   =          0.185833827500E-02
0.182228297882E-02
 MM KINETIC ENERGY[hartree]   =          0.777848686574E-02
0.644580597123E-02
 QM KINETIC ENERGY[hartree]   =          0.363399609372E-02
0.242618735045E-02
 MM KINETIC ENERGY[hartree]   =          0.581975536473E-02
0.628929331961E-02
 QM KINETIC ENERGY[hartree]   =          0.188066442328E-02
0.228980661866E-02
 MM KINETIC ENERGY[hartree]   =          0.719701118412E-02
0.647083689251E-02
 QM KINETIC ENERGY[hartree]   =          0.304735268492E-02
0.244131583191E-02
 MM KINETIC ENERGY[hartree]   =          0.942131810825E-02
0.696258376180E-02
 QM KINETIC ENERGY[hartree]   =          0.545782574388E-02
0.294406748390E-02
 MM KINETIC ENERGY[hartree]   =          0.676456627618E-02
0.693429554957E-02
 QM KINETIC ENERGY[hartree]   =          0.238058749932E-02
0.286357034325E-02
 MM KINETIC ENERGY[hartree]   =          0.960229553726E-02
0.726779554803E-02
 QM KINETIC ENERGY[hartree]   =          0.593258936794E-02
0.324719772134E-02
 MM KINETIC ENERGY[hartree]   =          0.137060867146E-01
0.798316123321E-02
 QM KINETIC ENERGY[hartree]   =          0.940983566764E-02
0.393193527093E-02
 MM KINETIC ENERGY[hartree]   =          0.682240612147E-02
0.786708572203E-02
 QM KINETIC ENERGY[hartree]   =          0.271915374727E-02
0.381065711856E-02

Thanks,
Ben


On Feb 5, 5:34 pm, Teodoro Laino <teodor... at gmail.com> wrote:
> 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!