[gmx-users] g_sham -dim ? (fwd)

[Alexandra Patriksson]

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  Alexandra Patriksson, PhD student

  Molecular Biophysics program,
  Dept. of Cell & Molecular Biology
  Uppsala University

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---------- Forwarded message ----------
Date: Mon, 12 Mar 2007 11:40:54 +0100 (CET)
From: Alexandra Patriksson <alexandra at xray.bmc.uu.se>
To: gmx_users at gromacs.org
Subject: g_sham -dim ?


I would like to do a 3D-histogramanalysis using three principal components 
derived from a PCA analysis using all coordinates of a protein trajectory, but 
is a bit confused about the -dim flag. If I use -dim 3 3 3 (because of 
distances in three dimensions) I either get Ptot = Inf or Fatal error, 
depending on which version of the program I use. My question is - should I use 
this -dim flag at all or can I keep it at the default value of 1 1 1 ?

Thanks!
Alexandra



************************************
  Alexandra Patriksson, PhD student

  Molecular Biophysics program,
  Dept. of Cell & Molecular Biology
  Uppsala University

************************************