Dear Dmitry,
I will refer
http://www.springerlink.com/content/p831175r044770t5/
where more details about these terms are stated thoroughly using amber
molecular dynamics package.
good luck
Kshatresh
On Sat, Oct 23, 2010 at 12:07 AM, Andreas Goetz <agoetz.sdsc.edu> wrote:
> Dear Dmitry,
>
> EPtot is the total potential energy which is the sum of all classical and
> quantum energy terms:
> EPtot = E(QM) + E(MM) + E(QM/MM)
>
> PM3ESCF (when using PM3) is the total SCF energy (heat of formation in the
> case of PM3 and other semiempirical methods) which includes the
> electrostatic components of E(QM/MM) (in periodic calculations this also
> includes interactions with the images).
>
> The non-bonded (Lennard-Jones type) component of E(QM/MM) is included in
> VDWAALS.
>
> All the best,
> Andy
>
> On Oct 22, 2010, at 5:27 AM, Dmitry Nilov wrote:
>
> > Dear Amber community!
> > I'm new in QM/MM calculations so it is hard to me to interpret the
> > output of hybrid simulation.
> > According to QM/MM concept, the hybrid potential is E = E(QM) + E(MM)
> > + E(QM/MM).
> > In sander output, there are EPtot and PM3ESCF (when using PM3)
> > components, but I don't quite understand how they relate to E(QM),
> > E(MM), and E(QM/MM).
> > Cold you be so kind to help!
> >
> > --
> > Dmitry Nilov,
> > Lomonosov Moscow State University
> >
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
>
> --
> Dr. Andreas W. Goetz
> San Diego Supercomputer Center
> Tel : +1-858-822-4771
> Email: agoetz.sdsc.edu
> Web : www.awgoetz.de
>
>
>
>
>
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>
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Received on Fri Oct 22 2010 - 23:00:03 PDT
