[gmx-users] Questions concerning autocorrealtion function

Thomas Koller koller-thomas at gmx.de
Sun Jan 30 09:00:12 CET 2011


i)Here are the commands for my problem with the autocorrelation function which I mentioned in mails before:

g_dist -f traj.trr -s topol.tpr -n index.ndx -o dist.xvg

g_analyze -f dist.xvg -ac autocorr.xvg -P 2

Fatal error:
Incompatible mode bits: normal and vector (or Legendre)

What is the problem here?

ii) Usually the rdfs are calculated until half the box length. How can I increase the distance range?


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