Parameter files

Chris Snook ubcg25f at iona.cryst.bbk.ac.uk
Wed Aug 21 11:08:44 EST 1996


Dear Xplorers,

I am having some problems with a learn generated parameter file. I have
just generated a parameter file using the learn function that appeared to
be okay until this file is run during check during which a high weight is
obtained ( ~10^8!) and a high R-factor 55-60%.

This was run on a structure that should not have been using the new
learnt parameters (the standard parameters were left unmodified) and
previously using the parhscdx.pro file gave a weight of ~23000 and an
R-factor of ~40%. I have modified the parhscdx.pro file by adding the
new parameters generated by learn but still get simmilar results to the
learn generated parameter file.

The question is why is this happening?

Has anyone had similar experiences and how did they get around this
problem (other than giving up).

Your help and advice will be much appreciated.

Chris

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* Christopher F. SNOOK			E-mail: ubcg25f at mail.iona.bbk.ac.uk*
* Dept. of Crystallography		phone : (0)171-631-6835            *
* Malet Street				fax   : (0)171-631-6803            *
* London WC1E 7HX							   *
* UK									   *
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