> documentation
then i conclude the TLS protocol in refmac is markedly different from
phenix (i know this is not strictly a ccp4 question). cf. :
refmac:
TLS
RANGE 'A 245.' 'A 252.' ALL
ORIGIN 14.019 -10.476 -35.068
T 0.4974 0.0372 0.3453 0.0674 0.2984 0.0431
L 21.5463 29.5753 20.7545 39.3304 9.2958 -11.5975
S 0.6432 1.0787 -0.1449 1.2672 2.1065 1.5489 -1.1854 -0.0349
center of reaction : 18.652 -5.646 -40.945 from orth. axes
libration perpendicular to TLS plane : 13.256 deg^2
phenix:
TLS
RANGE 'A 245.' 'A 252.' ALL
ORIGIN 14.019 -10.476 -35.068
T 0.2961 0.2533 0.2969 -0.0097 0.0111 0.0205
L 0.0006 0.0005 0.0006 0.0006 -0.0002 -0.0001
S 0.0058 -0.0026 -0.0027 0.0035 -0.0017 0.0011 -0.0052 0.0027
center of reaction : -606.636-734.593 -54.324 from orth. axes
libration perpendicular to TLS plane : 0.001 deg^2
.... (trying to keep this a refmac/tlsanl question) and the results
are equivalent - because of factors perhaps in symmetrization of S,
because there are no unique choices of these things. if so, only the
refmac axes faciliate an intuitive comparison.
regards,
-bryan
p.s: link to original thread phenix board :
http://www.phenix-online.org/pipermail/phenixbb/2010-October/004724.html
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