AMBER: Energy Comparisons

From: Kara Di Giorgio <kdigiorgio.sbcglobal.net>
Date: Wed, 17 Aug 2005 15:00:44 -0700

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.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Wed Aug 17 2005 - 23:53:00 PDT
Custom Search