Alignment to principal axes in VMD

The principal axes of molecules are well-defined directions that often correspond to important symmetries. It is often desirable to orient a molecule so that its three principal axes are aligned with the x, y, and z directions. For example, the picture at right shows the water channel GlpF with its principal axes. Because of the channel's elongated, cylindrical structure, one axis points along the length of the channel. In order to put this channel in a membrane, we would like to orient it so that this axis is perpendicular to the plane of the membrane. The scripts on this page make it easy to do this task.

Installing the scripts

To use the principal axis scripts, you will need to follow these steps:

  1. Download orient.tar.gz and la101psx.tar.gz. The latter is a linear algebra package by Hume Integration Software; you can look at the La homepage for more information.
  2. Unpack the scripts 
      gunzip orient.tar.gz
  tar xf orient.tar
  gunzip la101psx.tar.gz
  tar xf la101psx.tar
  3. Add the following lines to your .vmdrc to make it easy to load the packages; replace "/home/paul/scripts/" with the directory in which you unpacked the packages: 
      lappend auto_path /home/paul/scripts/la1.0
  lappend auto_path /home/paul/scripts/orient

Aligning a molecule to its principal axes

Load the molecule into vmd, and run the following commands to align the first, second, and third principal axes to the x, y, and z axes. 
  package require Orient
  namespace import Orient::orient

  set sel [atomselect top "all"]
  set I [draw principalaxes $sel]
  set A [orient $sel [lindex $I 2] {0 0 1}]
  $sel move $A
  set I [draw principalaxes $sel]
  set A [orient $sel [lindex $I 1] {0 1 0}]
  $sel move $A
  set I [draw principalaxes $sel]
You may want to use the principal axes (stored in I) for other purposes than alignment, or modify the script to get information about the moments of inertia.

Author

Paul Grayson pgrayson@ks.uiuc.edu