AMBER Archive (2005)

Subject: AMBER: Energy Comparisons

From: Kara Di Giorgio (kdigiorgio_at_sbcglobal.net)
Date: Wed Aug 17 2005 - 17:00:44 CDT


I'm trying to compare md runs of several drugs bound to a short DNA
strand. In terms of comparing energies, which is best to use ETOT,
EPTOT or some other parameter? The drugs generally differ by a
methylene group.

Thank you,

Kara Di Giorgio
University of the Pacific

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