[gmx-users] Error estimation with TI

Maik Goette mgoette at mpi-bpc.mpg.de
Tue Jan 17 13:27:36 CET 2006

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?


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

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