[AMBER] QM/MM energy terms

From: Davide Branduardi <davide.branduardi.gmail.com>
Date: Mon, 8 Nov 2010 01:04:44 +0100

Dear Amber Users,

 I'm performing some QM/MM calculations with DFTB and now I would like to check
how far DFTB energies are compared to some typical DFT functonal (say B3LYP).
So, for a set of snapshots I extracted the QM system (link atoms included) and the sourrounding
charges and I used them to calculate the energy with G09 by explicitely introducing
the point charges via the CHARGE keyword. From the g09 output I extracted the external point charge energy from
the SCF energy and now I think I am ready to compare the QM+QM/MM energy from sander
and the QM/Point charges energy in Gaussian.
However at this stage I am a bit confused.
Which is the best term to compare with in sander output?
I would say that the DFTBESCF term is what I need, right?
Is this term including the QM+QM/MM term or does it contain the QM part alone ?
Do you have any recommendation on how to perform this task?
Thank you for your help.
Have a nice weekend


Davide Branduardi
Post Doc- Computational Chemistry
Drug Discovery and Development
Via Morego 30, 16163 - Genova, Italy
Phone: +39 010 71781573 Room: 1/27
Fax: +39 010 7170187


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Received on Sun Nov 07 2010 - 16:30:02 PST
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