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

[Justin A. Lemkul]

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..."

-Justin

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

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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