[gmx-users] decorrelation function

Thomas Koller koller-thomas at gmx.de
Wed Jan 26 13:38:57 CET 2011


I have a question concerning decorrelation/autocorrelation functions:

I studied the topic of autocorrelation function in Gromacs. For instance, I can define any distance between different atoms of my IL over time (g_dist) as *.xvg file. For g_analyze, I use this as input and plot the autocorrelation function (-av) and can fit it with -fitfn exp. But when I want to use the Legendre option -P 2 to get a second order legendre polynomial (which is used quite often in literature) the error appears:

Incompatible mode bits: normal and vector (or Legendre)

I think that I need vectors but this can not be done in Gromacs, does it?. How can I get Legendre functions, also for dihedrals?

I'm looking forward to your answer! Thanks.

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