AMBER Archive (2006)

Subject: AMBER: questions on

From: Yongmei Pan (
Date: Tue Oct 17 2006 - 17:57:59 CDT

Dear all:

I have a question on the usage of I found the binding free energy from using this exe (use the file * as input file. it includes *_com.all.out, *_rec.all.out and *lig_all.out, which are all output files from using is about 0.5-1kcal/mol different from the data derived directly from The difference reside in PBSUR item, all the other ones are same. Anyone knows why are they different? thanks!

my command is: 1 0 * *.out

Yongmei pan
College of pharmacy, University of Kentucky

The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to