After TLS refinement (which seemed to be stable and produced nice
R_free values), I have analyzed the rigid body results with TLSANL.
I get negative mean-square displacements along the axes of libration
WRT to orthogonal axes! Am I misunderstanding something here? The
units are (deg^2). I see this with two different structures. Here is
the output from TLSANL:
AXES OF LIBRATION WRT TO MEAN-SQUARE ANGLE
LIBRATION AXES MAKE TO
ORTHOGONAL AXES (IN ROWS) DISPLACEMENT ORTHOGONAL AXES
(DEG)
ABOUT AXES (DEG^2) X Y Z
0.842 0.197 0.502
-53.975 32.66 78.63 59.85
-0.494 0.657 0.570
193.421 119.60 48.97 55.24
-0.217 -0.728 0.650
-12.276 102.55 136.73 49.45
MEAN LIBRATION (TRACE/
3) 42.390
Anyone seen this happen before?
Richard Gillilan
MacCHESS
