Author: bugman
Date: Tue Nov 7 06:47:44 2006
New Revision: 2762
URL: http://svn.gna.org/viewcvs/relax?rev=2762&view=rev
Log:
Added a description of the 4 residues 'COM', 'TNS', 'AXS', and 'SIM' to
'pdb.create_tensor_pdb()'.
Modified:
branches/tensor_pdb/prompt/pdb.py
Modified: branches/tensor_pdb/prompt/pdb.py
URL:
http://svn.gna.org/viewcvs/relax/branches/tensor_pdb/prompt/pdb.py?rev=2762&r1=2761&r2=2762&view=diff
==============================================================================
--- branches/tensor_pdb/prompt/pdb.py (original)
+++ branches/tensor_pdb/prompt/pdb.py Tue Nov 7 06:47:44 2006
@@ -63,6 +63,16 @@
tensor is represented by an ellipsoidal, spheroidal, or spherical
geometric object with its
origin located at the centre of mass (of the selected residues).
This diffusion tensor PDB
file can subsequently read into any molecular viewer.
+
+ There are four different types of residue within the PDB. The
centre of mass of the
+ selected residues is represented as a single carbon atom of the
residue 'COM'. The
+ ellipsoidal geometric shape constists of numberous H atoms of the
residue 'TNS'. The axes
+ of the tensor, when defined, are presented as the residue 'AXS' and
consist of carbon atoms:
+ one at the centre of mass and one at the end of each eigenvector.
Finally, if Monte Carlo
+ simulations were run and the diffusion tensor parameters were
allowed to vary then there
+ will be multiple 'SIM' residues, one for each simulation. These are
essentially the same as
+ the 'AXS' residue, representing the axes of the simulated tensors,
and they will appear as a
+ distribution.
As the Brownian rotational diffusion tensor is a measure of the rate
of rotation about
different axes - the larger the geometric object, the faster the
diffusion of a molecule.
r2762 - /branches/tensor_pdb/prompt/pdb.py