SE QMMM total energy

[Ben Levine]

Ah, that makes sense.  Thanks Teo.

On Feb 5, 5:55 pm, Teodoro Laino <teodor... at gmail.com> wrote:
> Because what is named "MM KINETIC ENERGY"  in the output file is the
> full kinetic energy (QM+MM)..
> The idea behind that is that the "MM KINETIC ENERGY" should show the
> full kinetic energy of the system..
> "QM KINETIC ENERGY" includes only the kinetic energy of the QM system.
>
> I will correct the MM into (QM+MM).
> Thanks for the bug reporting;-)
>
> Teo
>
> On 5 Feb 2008, at 23:51, Ben Levine wrote:
>
>
>
> > 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!