[gmx-users] FEP and error estimation
mgoette at mpi-bpc.mpg.de
Mon Jan 9 15:17:00 CET 2006
I was asking myself how to get an adequate error for FEP simulations.
g_analyze spits out two values:
The standard deviation (which seems to be not good for a correct error
estimation) and std.dev./sqrt(n-1).
I now think, that the 2nd one is the method, Berk derived in his PhD
thesis and therefore the better one(?). But I am not really sure about this.
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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