Dear AMBER
I am so sorry, I got confused, ignore my previous email please.
Sorry again
Eliac
--- On Fri, 1/7/11, Eliac Brown <eliacbrown.yahoo.com> wrote:
> From: Eliac Brown <eliacbrown.yahoo.com>
> Subject: [AMBER] EEL energy term
> To: amber.ambermd.org
> Date: Friday, January 7, 2011, 12:06 AM
> Dear AMBER
> Regarding to QM/MM energy terms, I found one recent posted
> by Dr. Ross discussing the energy terms. There the EEL is
> stated as the electrostatic interactions between MM-MM
> atoms.
> ********
> EEL = All classical MM-MM point charge interactions in the
> direct space.
> *******
>
> So, does it mean it doesn't include the EEL interactions
> with the QM atoms?
> If yes, so, why EEL for the complex calculate at MM level
> differs from the EEL for the complex at QM/MM (where only
> the ligand is described at QM level)?
> Thanks
> Eliac
> P.S. Thanks to Dr. Andreas
>
>
>
>
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Received on Thu Jan 06 2011 - 17:00:02 PST
