Apologies, this was a bug introduced by a recent change. It is fixed and will be in 6.1.2
Martyn -----Original Message----- From: CCP4 bulletin board on behalf of Alejandro Buschiazzo Sent: Thu 5/21/2009 6:26 PM To: [email protected] Subject: [ccp4bb] TLSANL gives zero off-diagonal ANISOU matrix in CCP4 6.1 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
