AMBER Archive (2008)

Subject: Re: AMBER: about QMMM output

From: Gustavo Seabra (gustavo.seabra_at_gmail.com)
Date: Fri Jul 04 2008 - 10:33:06 CDT

Yes and no ;-)

That is the SCF energy, the energy from the QM calculation. This
energy is influenced by the presence of the MM atoms, so in a way you
can say it does include /some/ of the QM/MM electrostatic interaction
energy. However, the QM/MM interaction also has other terms, like van
der Waals and bond terms, which are not included there.

For more details, see:
J. Phys. Chem. A (2007), 111, 5655-5664
J Comput Chem (2008), 29 1019–1031

HTH,
Gustavo.

On Thu, Jul 3, 2008 at 10:40 PM, linfu <linfu3200_at_mail.sioc.ac.cn> wrote:
> Dear AMBER community!
>
> I have question about QMMM output. for example QM part use PM3
> In the output there is a energy term called PM3ESCF.
> Does PM3ESCF(ligand) = E<QM(ligand)>+E<QM(ligand)/MM(water+protein)> ?
> if the ligand has no covalent bond with protein and QM part is ligand.
>
> Thank you in advance!
>
>
> Best Regards,
> Lin
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