AMBER Archive (2004)

Subject: AMBER: Question concerning ANAL total energy calculation

From: Daniel Wetzler (danielwetzler_at_appleinfo.de)
Date: Fri Dec 17 2004 - 06:04:05 CST


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 ----------------------------------------------------------------------- The AMBER Mail Reflector To post, send mail to amber_at_scripps.edu To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu