[Wien] mini

[Jorissen Kevin]

You're sure there's no 'obvious' answer, like the maximum number of iterations ('min -i xx') has been reached, or the remaining force is in a component for which you put the corresponding parameter in case.inM to zero (remember, mini uses the :FGL and not :FOR), ...
There is some tolerance parameter inside mini that has been discussed on the ML some time ago, but I don't remember what it was.  Maybe you'll be able to find it in the archives.
 
Kevin.
 

	-----Oorspronkelijk bericht----- 
	Van: Michael Gurnett [mailto:michael.gurnett at kau.se] 
	Verzonden: wo 2/11/2004 8:49 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: [Wien] mini
	
	
	I was wondering why is mini stopping telling me mini is complete when I have forces left at 1.8. I'm using an fc of 0.5. What are the stop criteria anc can I change them. I need to fix this as I seem to have a slight asymmetry in the structure which has not been reported previously (they let all forces relax tu inder 0.7 Ryd).
	 
	Best wishes
	 
	Michael

-------------- next part --------------
A non-text attachment was scrubbed...
Name: not available
Type: application/ms-tnef
Size: 4262 bytes
Desc: not available
Url : http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20040212/a3650036/attachment.bin