Anisotropy B refinement

hongmin Li hmli at INDIGO19.CARB.NIST.GOV
Thu Feb 26 14:27:56 EST 1998


Dear friends,

I am currently refining a structrue and want to use anisotropy B
refinement and bulk solvent correction. And, I am new to this. Now I
have some questions:

1. I know the anisotropy B refinement will apply to Fobs. My question is
how to use it in following refinement. You know, there is a statement in
positional refinement like :

   do amplitude ( fobs = fobs * heavy(fobs - 2.0*sigma))

should I still use this statement in the input file after anisotropy B
refinement.

2. To get Rfree set, should I direct input initial Fobs (without test
flag) to baoverall.inp then get test signal (test=1) from Fobs generated
by setup_free_r.inp. Or Just direct input the Fobs with test flag to the
program.

3. Can I use the Fobs generated by anisotropy B refinement to further
Bulk solvent correction?


Any ideas? Thanks in advance!

Sincerely,

Hongmin Li

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	Hongmin Li			Tel: (301)-738-6122
	CARB				Fax: (301)-738-6255
	9600 Gudelsky Drive		email: hmli at indigo19.carb.nist.gov
        Rockville, MD 20850

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