VMD-L Mailing List

From: Jim Parker (jimparker96313_at_gmail.com)
Date: Mon Jan 21 2019 - 21:48:42 CST

Hello,
   As stated in the title, I would like to estimate the uncertainty in the
estimates of g(r) when using the measure gofr function. With this
information, I can see differences in the accuracy of the calculation as dr
(step size in the radial direction) changes. I could also use this to
compare alternate g(r) algorithms.

My initial thought would be to bootstrap an estimate by examining N frames
of an equilibrated system and breaking them into M equal subsets.
Computing g(r) for each subset and use the mean and standard deviations at
each r to estimate the uncertainty of g(r).

Any better ideas or help would be appreciated.

Cheers,
--Jim Parker