Subject: Gibbs Free Energy in GROMACS

From: "Sergio Manzetti" <[email-masked]>
Date: Fri, 31 Aug 2001 09:52:02 -0700

Hi every1. This might be a very stupid question , but I JUST can't find how
to view average andoverall free energy results for a 100ps simulation in
GROMACS. I use the following parameters:

; Free energy control stuff =
free-energy              = yes
init-lambda              = 0
 delta-lambda             = 10
sc-alpha                 = 0
sc-sigma                 = 0.3

Is something done wrong here?

Cheers

Sergio

____________________________________________________________________________
___________________________

Sergio Manzetti
Research Scholar
Centre of Molecular Biotechnology/ Supercomputer Facility
Queensland University of Technology
2 George St.
BRISBANE
4000 QLD
AUSTRALIA
email: [email-masked]
Tlf: +61 7 3864 1434
www:  http://www.life.sci.qut.edu.au/html/research/cmgenetics.html
www2: http://www.its.qut.edu.au/hpc/