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Re: [ccp4bb]: problem with refmac5-TLS
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Just back off (very nice) holiday, but don't think I saw
a reply to this??
Basically, you get this error message if an atom has
an eigenvalue of U (anisotropic displacement parameter)
lower than a minimum value. If this eigenvalue is in
fact negative, then you have a non-physical U - a thermal
ellipsoid that's disappeared up its own principal axis ...
Normally, this is just a warning. The program adds an
isotropic component and continues. Subsequent cycles
may or may not converge to physical values.
Program TLSANL will generate U values and tell you which
are non positive definite.
However, -59 is very non-physical and suggests major
problems. What TLS values do you get? I guess incomplete
or incorrect model, in which case defer TLS until later.
Regards
Martyn
On Sat, 15 Jun 2002, Rafal Dolot wrote:
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>
>
> Hello,
>
> I've a problem with refmac5. I use TLS refinement and after rebuilding
> model and start new refinement program stops work and give me information:
>
> Problem in MAKE_U_POSITIVE -59.93923
>
> Where is a problem? Is it a problem with my structure?
>
> Best regards
>
> Rafal
>
> * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * *
> * *
> * Rafal Dolot *
> * *
> * EMBL Hamburg Outstation Technical University of Lodz *
> * c/o DESY, Notkestrasse 85 Institute of Technical Biochemistry *
> * D22603 Hamburg Stefanowskiego 4/10 *
> * 90-924 Lodz, Poland *
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**************************************************************************
* *
* Dr. Martyn Winn *
* *
* Daresbury Laboratory, Daresbury, Warrington, WA4 4AD, ENGLAND *
* Tel: +44 1925 603455 E-mail: m.d.winn@dl.ac.uk (personal) *
* Fax: +44 1925 603124 E-mail: ccp4@dl.ac.uk (CCP4 problems) *
* URL: http://www.dl.ac.uk/CCP/CCP4/martyn/martyn.html *
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