*** For details on how to be removed from this list visit the *** *** CCP4 home page http://www.ccp4.ac.uk ***
Dear Martyn,
The MAKE_U_POSITIVE problem may be genuine, i.e. some parts of your structure don't fit the assumptions of the TLS model. In which case, sure, leave them out.
What might be the easiest (fastestest) way to identify this(ese) part(s) ?
Jorge
Or it may simply be a symptom of the refinement protocol. Starting with fixed constant Bs allows the TLS full freedom to describe the displacements. But maybe too much freedom. In which case, having some variation in the Bs is useful. One protocol is to keep the residual Bs from one round, and start the TLS parameters from zero again. Regards Martyn
