Dear Andreas and Kshatresh! This really helps!!
On Sat, Oct 23, 2010 at 9:32 AM, Kshatresh Dutta Dubey
<kshatresh.gmail.com> wrote:
> 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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--
Dmitry Nilov,
Lomonosov Moscow State University
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Received on Sat Oct 23 2010 - 07:00:03 PDT
