Dear users, I have given a command like the following to calculate the rotational auto correlation function:
g_rotacf -f .trr -s .tpr -P 2 -fft -o .xvg -b 0000 -e 10000 -n .ndx -d I want to use the second order Legendre polynomial to fit. I integrated the resulting .xvg file, to obtain the correlation time using: g_analyze -f .xvg -integrate The output is the following. Could some one help me in understanding it betterly. Calculating the integral using the trapezium rule Integral 1 120.92840 +/- 0.00000 std. dev. relative deviation of standard --------- cumulants from those of set average deviation sqrt(n-1) a Gaussian distribition cum. 3 cum. 4 SS1 2.428352e-02 2.972849e-02 4.204243e-04 9.301 120.228 Which value corresponds to correlation time and in which units ? Thanks in advance. Ram.
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