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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