Hi,
I have a little command line program written in C that does what you
want to do using some
routines from numerical recipes.
If you do not find a simpler solution, I would be happy to dig up the
code and see if it runs on
a mac.
Essentially your problem comes down to finding the eigenvectors (axis
of main displacement)
and eigenvalues (the amplitude of the displacement) from the 3x3
matrix representation of the
displacement tensor. The Anisou statements in the PDB gives you the 6
unique elements of that
tensor.
Ulrich
On Feb 22, 2007, at 11:53 AM, Richard Gillilan wrote:
Sorry, this is slightly off topic for this list. Has anyone been
able to get TLSView to run under Mac OS X? I'm stuck at the
PyOpenGL installation stage (one of the dependencies).
Alternatively, does anyone know of a way to read a PDB file with
ANISOU records and simply compute the axes of the thermal
ellipsoids for each atom?
Richard Gillilan
MacCHESS
Cornell
