[gmx-users] g_rotacf

rams rams rams.crux at gmail.com
Wed Sep 3 02:25:28 CEST 2008

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

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.

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