AMBER: Question concerning ANAL total energy calculation

From: Daniel Wetzler <danielwetzler.appleinfo.de>
Date: Fri, 17 Dec 2004 13:04:05 +0100

Hi folks,

I'm using ANAL for a fast calculation of interaction energies.
To calculate the interaction energies I take a minimizeed structure
from which I know the total enrgy.

I'm wondering now, why the total energy calculated by sander for
the final step differs from the total enrgy calculated by ANAL.

Does anyone know why this could be the case and if I should
change that somehow ?

Best wishes,

Daniel

-- 
Dr. Daniel Wetzler
Sci. Coworker (Bioinformatics / System-Administration)
Institute for Biochemistry
University of Cologne
Zuelpicher Str. 47
room 463
D-50674 Cologne
fon : +49 221 470-7431
fax :  +49 221 470-5092
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Received on Fri Dec 17 2004 - 12:53:00 PST