Dear George
On the contrary, it's being used, it's just that it's rare for something
to go wrong and the documentation is very clear, so there's very little
cause for complaint!
Cheers
-- Ian
> -----Original Message-----
> From: [log in to unmask] [mailto:[log in to unmask]]
On
> Behalf Of George M. Sheldrick
> Sent: 28 May 2009 11:59
> To: Matthew BOWLER
> Cc: [log in to unmask]
> Subject: Re: [ccp4bb] shelxl LS refinement problem
>
> Dear Matt,
>
> It is nice to see a message about SHELX on the BB, compared with the
> frequency of messages about certain other programs I have the
> impression that no-one is using SHELX these days!
>
> You should be using the larger version SHELXH, available from the
SHELX
> server. If that is still too small, you need to increase the sizes of
> JW and probably IM and recompile; this is explained in a comment at
the
> beginning of the source (shelxh.f). Recompilation is not very
complicated,
> e.g. with the Intel compiler under Linux:
>
> ifort shelxh.f shelxlv.f -o shelxh
>
> If you have a very large structure, it might be worth compiling as a
> 64-bit executable. This would allow larger matrices and reduce
rounding
> errors. You should also be aware of Kay's multi-CPU version (also
> available from the SHELX server) but note that the matrix inversion is
> not yet multi-threaded.
>
> Best wishes, George
>
> Prof. George M. Sheldrick FRS
> Dept. Structural Chemistry,
> University of Goettingen,
> Tammannstr. 4,
> D37077 Goettingen, Germany
> Tel. +49-551-39-3021 or -3068
> Fax. +49-551-39-22582
>
>
> On Thu, 28 May 2009, Matthew BOWLER wrote:
>
> > Dear BB,
> > I have refined a 1.05A structure with shelxl and would now like
to
> get some
> > values on the coordinate error by doing a least squares full matrix
> cycle,
> > unrestrained. I have followed all the procedures that I can find,
but I
> keep
> > getting the error message ** ARRAY B TOO SMALL FOR THIS PROBLEM **
even
> though
> > I have added the line BLOC 1 N_1001 > LAST. Is there a way round
this?
> I
> > really only want the errors on a ligand so would it help to do the
full
> matrix
> > refinement only on a selected set of atoms? Many thanks, yours,
Matt.
> >
> > --
> > Matthew Bowler
> > Structural Biology Group
> > European Synchrotron Radiation Facility
> > B.P. 220, 6 rue Jules Horowitz
> > F-38043 GRENOBLE CEDEX
> > FRANCE
> > ===================================================
> > Tel: +33 (0) 4.76.88.29.28
> > Fax: +33 (0) 4.76.88.29.04
> >
> > http://www.esrf.fr/UsersAndScience/Experiments/MX/
> > ===================================================
> >
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