[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]
[ccp4bb]: Question about TLS refinement in refmac5
*** For details on how to be removed from this list visit the ***
*** CCP4 home page http://www.ccp4.ac.uk ***
Can someone clarify exactly what happens in refmac5 when one
performs a refinement such as the one shown in the TLS refinement
example (ex 9 in the refmac5 docs)?
I understand the TLS refinement itself, but when refmac5 switches
over to
REFInement BREFinement ISOTropic
in the same run, what is happening then?
Does it:
(A) keep the TLS parameters fixed but apply the TLS model on
top of the current state of the individual B values as it changes
them?
(B) translate the current TLS model into equivalent aniso Uij terms
and then further refine an isotropic correction to the diagonal
terms?
(C) continue to refine the TLS parameters but now add in the
B terms as well?
(D) some other possibility I haven't thought of?
--
Ethan A Merritt merritt@u.washington.edu
Biomolecular Structure Center Box 357742
University of Washington, Seattle, WA 98195
phone: (206)543-1421
FAX: (206)685-7002