12.    Shelxl crashes when I more than 150000 unique data

The program Shelxl was designed for small molecule structures, and so George Sheldrick admits that he never thought it would be used for structures with more than 10000 atoms.  For this purpose, he designed the sister program, Shelxh, to handle structures containing more than 10000 atoms.

We've recently found that Shelxl also doesn't handle more than 150000 unique data, and crashes during refinement with no error messages.  So, for this you also need to use Shelxh.  It operates in exactly the same way as Shelxl.

We've also found that when you use Shelxh to refine your data, Shelxpro no longer works.  At the moment, we have put a larger version of Shelxpro, called Shelxproh, in the following directory:


To initiate it, add the following to your .cshrc file:

alias shexproh /home2/daa/cynthia/programs/shelx/unix/shelxproh

After sourcing your .cshrc file, simply type shelxproh to start the program.  You'll get a message that says:

Simply do what it asks you to do, and it will work just fine.

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