--- On Sun, 1/4/12, David van der Spoel <[email protected]> wrote:
> It depends what you want to compare to. Fair enough. For the moment I don't want to compare to anything. I just want to extract a number of uncorrelated configurations from the simulation, and to know what's the minimum interval at which I should sample configurations. Something like what's explained in pp. 164-ff of this book: http://books.google.es/books?id=GT9oPnAEkEQC > The relaxation time of a > velocity averaged per atom can be analyze by fitting the vac > to y = exp(-t/tau). This gives 5 fs in your graph. 5 fs? Don't you mean 5 ps? In that case, how do arrive to such value? It can't be a simple exponential fit, because the function is oscillating. Do you just guess it by the way the amplitude shrinks? This is my main problem, I don't see how one can fit an exponential to an oscillating function. Thank you, Ignacio -- gmx-users mailing list [email protected] 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 [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
