[gmx-users] Error estimation with TI

[Maik Goette]

Dear all, dear David

Again a question concerning error estimation.
This time it's due to thermodynamic integration.
When I simulate my system, let's say 5 ns, from lambda 0 to 1, I get my 
dG/dl values.
At the moment, I am simulating both directions (0->1 & 1->0), integrate 
over both, and the difference between my back and forth sims is the 
error estimate.
But I think, one should use a method, similar to FEP, to "guess" the 
error from the dg/dl-data, maybe also with generating blocks with regard 
to the autocorrelation.
But somehow, the delta lambda has to be included, not?

Regards

-- 
Maik Goette, Dipl. Biol.
Max Planck Institute for Biophysical Chemistry
Theoretical & computational biophysics department
Am Fassberg 11
37077 Goettingen
Germany
Tel.  : ++49 551 201 2310
Fax   : ++49 551 201 2302
Email : mgoette[at]mpi-bpc.mpg.de
         mgoette2[at]gwdg.de
WWW   : http://www.mpibpc.gwdg.de/groups/grubmueller/