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