[gmx-users] decorrelation function

Thomas Koller koller-thomas at gmx.de
Fri Jan 21 07:46:46 CET 2011


I wanted to ask where I can analyze decorrelation functions of, for instance, bonds and torsions? I have the tool g_analyze with option -ac. Here I get negative values, but I thought that the function is in a range between 0 and 1.
I would like to have the P2 decorrelation function, so I used -P 2, but it was not working:
Fatal error:
Incompatible mode bits: normal and vector (or Legendre)

Do you know what I must do?

Can I also define vectors between different atoms and analyze here the decorrelation function?

Regards and thanks,
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