NCS weight approximation

Alexandru Tudor Constantinescu tudor-alexandru.constantinescu at mpi-dortmund.mpg.de
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).
	Thanks,

                                        Alexandru

_________________________________________________________
Alexandru Tudor Constantinescu
PhD Student

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

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




More information about the X-plor mailing list