[gmx-users] How to calculate the block averaging error from non-equilibrium MD simulations

Justin A. Lemkul jalemkul at vt.edu
Fri Nov 20 20:35:22 CET 2009

Yanmei Song wrote:
> Dear Users:
> Anyone knows how to get the standard errors of the results based on 
> block averaging from non-equilibrium MD simulations? I am trying to get 
> the error estimations for my calculated viscosity of the fluid. Any 
> command can give me that? or I have to do it manually? Thank you in advance!

 From g_analyze -h:

"Option -ee produces error estimates using block averaging. A set is divided
in a number of blocks and averages are calculated for each block. The error
for the total average is calculated from the variance between averages of the
m blocks B_i as follows..."


> -- 
> Yanmei Song
> Ph.D. Candidate
> Department of Chemical Engineering
> Arizona State University


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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