NCS weight approximation

Alexandru Tudor Constantinescu tudor-alexandru.constantinescu at
Thu Mar 23 13:18:58 EST 2000

	Hello everybody!

	Is there a script (task file) which would be able to suggest the
best NCS weight to use (based on R/Rfree evolution)?  I am thinking
about something similar to the xtal_refine/optimize_wa.inp, but able to
vary the NCS restrain weight (and keep wa reasonable).
	The approach I am using (correct me if I'm wrong please!) is to
run the xtal_refine/anneal.inp with different NCS restrain weights and
see which gives the nicest evolution for Rfree (but it takes approx 2h
per cycle).


Alexandru Tudor Constantinescu
PhD Student

Max Planck Institut Dortmund
Abt. Physikalische Biochemie
Otto-Hahn Str. 11
44227 Dortmund

Phone:  Work: +49-231-133-2727 (Office)         Fax:  +49-231-133-2797
        Work: +49-231-133-2385, 2386 (Lab)      

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