[gmx-users] error estimates of free energy calculations

David Mobley dmobley at gmail.com
Wed May 16 00:55:01 CEST 2007


> However, in my opinion (assuming the total error should be calculated
> from standard error propagation), the way g_analyze calculates the
> total error is incorrect. It results in an overestimation of this
> total error by at least a factor of sqrt((number of lambda points) -
> 1). This factor is 4.5 in my case, accounting for the larger part of
> my previoulsy mentioned loss of accuracy. And indeed, as you guys
> already mentioned, the remaining part may be explained from the fact
> that Berk uses twice as many lambda values.

Whoops! Justifies my paranoia about using other people's analysis
tools. :) The person responsible for the analysis tool should take a
look at this -- if the tool does error analysis for the integral, it
should do it properly.


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