[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
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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