[gmx-users] Statistical uncertainty in gromacs

Matthew Zwier mczwier at gmail.com
Thu Feb 21 16:48:28 CET 2013


I don't know of a GROMACS tool to do this. g_analyze may work (see manual
page, option "-ee"), if you can generate a time series of A to look at.

That said, what you've described is a classic propagation of error problem.
If uncertainties are small and likely to be symmetric about the mean, then
you can analytically calculate the uncertainty in A in terms of the
uncertainties on the input quantities. If the uncertainties are not small
or are very asymmetric about the mean, then something like bootstrapping
may be in order. Information on both of these is readily available on the
web (now that you have a few keywords to search for).

Matt Zwier

On Thu, Feb 21, 2013 at 2:09 AM, Juliette N. <joojoojooon at gmail.com> wrote:

> Hi everyone,
> Does anyone know of a gmx tool which calculates the statistical
> uncertainty?
> and if there is such a tool, how can one calculate the statistical
> uncertainty for a quantity A (not extractable directly by gromcas), which
> is expressed in terms of 3 other quantities, e.g. property A=(Potential of
> gas phase - potential of liquid phase)*(density of liquid phase).
> I am interested in statistical uncertainty of A.
> Appreciate your help,
> --
> Thanks,
> Best,
> --
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