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: [email protected] [mailto:[email protected]] On > Behalf Of George M. Sheldrick > Sent: 28 May 2009 11:59 > To: Matthew BOWLER > Cc: [email protected] > 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/ > > =================================================== > > Disclaimer This communication is confidential and may contain privileged information intended solely for the named addressee(s). It may not be used or disclosed except for the purpose for which it has been sent. If you are not the intended recipient you must not review, use, disclose, copy, distribute or take any action in reliance upon it. If you have received this communication in error, please notify Astex Therapeutics Ltd by emailing [email protected] and destroy all copies of the message and any attached documents. Astex Therapeutics Ltd monitors, controls and protects all its messaging traffic in compliance with its corporate email policy. The Company accepts no liability or responsibility for any onward transmission or use of emails and attachments having left the Astex Therapeutics domain. Unless expressly stated, opinions in this message are those of the individual sender and not of Astex Therapeutics Ltd. The recipient should check this email and any attachments for the presence of computer viruses. Astex Therapeutics Ltd accepts no liability for damage caused by any virus transmitted by this email. E-mail is susceptible to data corruption, interception, unauthorized amendment, and tampering, Astex Therapeutics Ltd only send and receive e-mails on the basis that the Company is not liable for any such alteration or any consequences thereof. Astex Therapeutics Ltd., Registered in England at 436 Cambridge Science Park, Cambridge CB4 0QA under number 3751674
