atomic model
Post on 30-Dec-2015
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DESCRIPTION
1. Initialization. F obs. Atom map. Atomic model. Solvent mask. Empty omit map-result. Atom map. Solvent mask. Atom map. Solvent mask. F calc. F mask. Box to omit. Atom map (omit). Solvent mask (omit). F model =k total *(F calc +k mask *F mask ). Σ(F model -F obs ) 2 ->min. - PowerPoint PPT Presentation
TRANSCRIPT
Atomic model
Atom map Solvent mask
Fcalc_omit Fmask_omit
Fmodel_omit=ktotal*(Fcalc_omit+kmask*Fmask_omit)
Atom map(omit)
Solvent mask(omit)
Fobs
Atom map Solvent mask
Fdiff = (mFobs-DFmodel_omit, ϕmodel)/ktotal
Momit = FT(Fdiff)
Empty omit map-result
Extract box: Momit -> boxand put it into map-result
Box to omit
1. Initialization
2. Compute Fmodel scales
3. Iterations over boxes
Atom map Solvent mask
Fcalc Fmask
Σ(Fmodel-Fobs)2->min
Fmodel=ktotal*(Fcalc+kmask*Fmask)
ktotal, kmask
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