[gmx-users] free energy tutorial results

Robert fiske rfiske_ at hotmail.com
Thu May 24 19:59:58 CEST 2007

I am trying to follow the free energy tutorial by David. Mobley, however my 
results are quite a bit off (after integration I get around -9.07) I have 
only used lambda's spaced at 0,0.1,0.2,... but surely I should be much 
closer than to the printed values of -2.18+/-0.01.  I am unsure if I am 
making my mistake on the actual running of the free energy calculations 
(since I've just copied and pasted my mdp files from the printed tutorial I 
shouldn't have been able to screw that part up too much I would hope), the 
only change I made was to set rlist and rcoulomb equal.  Or If I am messing 
up in the data analysis part.  So this brings me to my question:

Does anyone who has successfully run this tutorial have their dgdl.xvg files 
from the individual runs (or the output from g_energy) so that I can see if 
my simulations are correct, totally wrong, or if only a few lambda values 
are off.

Thank you for any assistance you can provide

Robert Fiske
Gogonea Group
Cleveland Statue University

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