[gmx-users] using g_analyze for calculating distance autocorrelation functions

Erik Marklund erikm at xray.bmc.uu.se
Thu Dec 20 16:06:33 CET 2012

It is common to subtract the average value of the data. Hence the ACF usually contain negative values.

20 dec 2012 kl. 14.30 skrev 申昊:

> Dear GROMACS users,
> I have been working on calculating distance autocorrelation functions by using g_analyze.
> The codes i used was 
> g_analyze -f dist.xvg -ac autocorr.xvg -temp 300.
> 'dist.xvg' is about the average distance against simulation time. The two columns are both positive datas.
> However, the result show a mixture of positive and negative datas. In my opinion, the autocorrelation function should be always positive. 
> Can anyone help me with that ?
> HaoShen
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Erik Marklund, PhD
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,    75124 Uppsala, Sweden
phone:    +46 18 471 6688        fax: +46 18 511 755
erikm at xray.bmc.uu.se

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