AMBER Archive (2009)

Subject: Re: [AMBER] QMMM outupts

From: Gustavo Seabra (gustavo.seabra_at_gmail.com)
Date: Thu Jul 09 2009 - 11:58:30 CDT

On Tue, Jul 7, 2009 at 1:13 PM, Myeong Lee<myeong.lee_at_nano.tu-dresden.de> wrote:
> I'm an absolute beginner of MD simulation, and have very simple and basic
> questions.  I'm planning to run QMMM MD simulation (Amber10), and I'm
> wondering what kind of information I can get as a result of QMMM calculation
> other than the trajectory, total energy, etc.  (I'm thinking of AM1 or dftb
> for QM part)
>
> Can I get the information such as molecular orbital coefficients(c_ij) and
> eigenvalues?  If so, what's the option for writing this?  Thank you very
> much.

Unfortunately, no. However, the information is always there, and you
can print them if you are willing to do some changes in the code. 

-- 
Gustavo Seabra
Postdoctoral Associate
Quantum Theory Project - University of Florida
Gainesville - Florida - USA
-------------------------------------------------------------------------------------------
Q:      Why do mountain climbers rope themselves together?
A:      To prevent the sensible ones from going home.

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