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Re: System S

• To: Multiple recipients of list <compcomm-l@iucr.org>
• Subject: Re: System S
• From: spea@chem.uu.nl (a.l.spek)
• Date: Mon, 12 May 2003 14:02:48 +0100 (BST)

David,

	System S has two modes.
1 - The 'Guided Mode' where 'next-step' decisions are proposed that
either may be accepted or overruled by 'wiser-decisions' by the user.
2 - The Automatic mode, where all defaults are accepted.

Our default procedure is normally option #1 because our mainly
organometallic and coordination compounds are rarely what they are 
supposed to be (i.e. different composition than expected etc.)

I do a lot of fine-tuning on the bases of what passes my desk. Given the
correct formula for an organic compound along with a non-disorder data
set (in particular collected at low temperature) success can be very
high in terms of essentially fully refined structures.

On our current 3GHz linux boxes, a (nearly) complete structure
determination in the automatic mode may take seconds rather than
minutes.

Best wishes

Ton
> 
> Ton
> 	A while ago you demonstrated System S automatically processing a data set almost to 
> completion.  Do you use this feature regularly? Is it practical to leave the job to the 
> computers? Last time we tried a similar thing we found that about 8/10 structures needed 
> help from a crystallorapher at some stage.
> 
> Best wishes
> DAvid
> 
> 


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