Hi, 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). Cheers, Matt Zwier On Thu, Feb 21, 2013 at 2:09 AM, Juliette N. <joojoojo...@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, > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > * Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
