Question

I have a series of data, these are obtained through a molecular dynamics simulation, and therefore are sequential in time and correlated to some extent. I can calculate the mean as the average of the data, I want to estimate the the error associated to mean calculated in this way.

According to this book I need to calculate the “statistical inefficiency”, or roughly the correlation time for the data in the series. For this I have to divide the series in blocks of varying length and, for each block length (t_b), the variance of the block averages (v_b). Then, if the variance of the whole series is v_a (that is, v_b when t_b=1), I have to obtain the limit, as t_b tends to infinity, of (t_b*v_b/v_a), and that is the inefficiency s.

Then the error in the mean is sqrt(v_a*s/N), where N is the total number of points. So, this means that only one every s points is uncorrelated.

I assume this can be done with R, and maybe there’s some package that does it already, but I’m new to R. Can anyone tell me how to do it? I have already found out how to read the data series and calculate the mean and variance.

A data sample, as requested:

# t(ps) dH/dl(kJ/mol)
0.0000 582.228
0.0100 564.735
0.0200 569.055
0.0300 549.917
0.0400 546.697
0.0500 548.909
0.0600 567.297
0.0700 638.917
0.0800 707.283
0.0900 703.356
0.1000 685.474
0.1100 678.07
0.1200 687.718
0.1300 656.729
0.1400 628.763
0.1500 660.771
0.1600 663.446
0.1700 637.967
0.1800 615.503
0.1900 605.887
0.2000 618.627
0.2100 587.309
0.2200 458.355
0.2300 459.002
0.2400 577.784
0.2500 545.657
0.2600 478.857
0.2700 533.303
0.2800 576.064
0.2900 558.402
0.3000 548.072

… and this goes on until 500 ps. Of course, the data I need to analyze is the second column.

Answer 1

Suppose x is holding the sequence of data (e.g., data from your second column).

v = var(x)
m = mean(x)
n = length(x)

si = c()
for (t in seq(2, 1000)) {
    nblocks = floor(n/t)
    xg = split(x[1:(nblocks*t)], factor(rep(1:nblocks, rep(t, nblocks))))
    v2 = sum((sapply(xg, mean) - m)**2)/nblocks
    #v rather than v1
    si = c(si, t*v2/v)
}
plot(si)

Below image is what I got from some of my time series data. You have your lower limit of t_b when the curve of si becomes approximately flat (slope = 0). See http://dx.doi.org/10.1063/1.1638996 as well.