[gmx-users] Error estimation with TI
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
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
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
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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