Dear all,
I have observed a strange behavior when using TLSANL (v. 3.8) under CCP4
6.1.0 : using identical input (only coordinates have changed a bit after
some TLS+restrained refinement) what used to work perfectly well before
(under CCP4 6.0), now gives an evidently wrong calculation, resulting in
writing final ANISOU matrices with U(1,2), U(2,3) and U(1,3) equal to
zero. Otherwise the program does run and finishes properly without
explicit errors or warnings.
the input is simple :
ANISO
BINPUT t
BRESID t
ISOOUT FULL
END
(seeking to end up with a B-factor column ont the ATOM cards containing
the isotropic equivalent of the TOTAL ADP (including TLS); this
generates ANISOU cards describing the TLS modelization for each atom
included in TLS domains;
although I am aware that this is still matter of debate, this 'seems' to
be the most correct way to communicate what has been done, otherwise
REFMAC5 will just leave the residual B fac on the ATOM card, giving
somewhat 'misleading', frequently extremely low values)
Any help on this TLSANL problem will be very much appreciated!
Best,
--
Alejandro Buschiazzo, PhD
Research Scientist
Laboratory of Protein Crystallography
Pasteur Institute of Montevideo
Mataojo 2020
Montevideo 11400
URUGUAY
Phone: +5982 5220910 int. 120
Fax: +5982 5224185
