*** For details on how to be removed from this list visit the *** *** CCP4 home page http://www.ccp4.ac.uk ***
ANISO option in TLSANL will give a listing for all atoms, and give a warning for those with non-positive definite Us. But do try the various ideas posted here before giving up and removing sections of your protein from the TLS model. m On Thu, 9 Feb 2006, Jorge Iulek wrote: > *** 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 > > ************************************************************************** * * * Dr. Martyn Winn * * * * Daresbury Laboratory, Daresbury, Warrington, WA4 4AD, ENGLAND * * Tel: +44 1925 603455 E-mail: [EMAIL PROTECTED] (personal) * * Fax: +44 1925 603825 E-mail: [EMAIL PROTECTED] (CCP4 problems) * * URL: http://www.ccp4.ac.uk/martyn/martyn.html * **************************************************************************
