Re: AMBER: about QMMM output

From: Gustavo Seabra <gustavo.seabra.gmail.com>
Date: Fri, 4 Jul 2008 11:33:06 -0400

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 10191031

HTH,
Gustavo.

On Thu, Jul 3, 2008 at 10:40 PM, linfu <linfu3200.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
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
      to majordomo.scripps.edu
Received on Sun Jul 06 2008 - 06:07:48 PDT
Custom Search