## Neutron Scattering Data Analysis 1990: Invited and Contributed Papers from the Conference on Neutron Scattering Data Analysis Held at The Rutherford Appleton Laboratory, Chilton, 14-16 March 1990 |

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Page 34

More recently, SA has been applied in protein crystallography for both search

and

The use of simulated annealing (the name had not been invented yet !) to solve ...

More recently, SA has been applied in protein crystallography for both search

and

**refinement**problems. 6.1 Crystal structure determination from diffraction dataThe use of simulated annealing (the name had not been invented yet !) to solve ...

Page 35

a conventional least-squares

stereochemical and internal packing restraints) which minimizes the discrepancy

between observed and calculated structure factors - a "manual" model rebuilding

using ...

a conventional least-squares

**refinement**(often including some kind ofstereochemical and internal packing restraints) which minimizes the discrepancy

between observed and calculated structure factors - a "manual" model rebuilding

using ...

Page 152

1987) routine TOFEA. the coefficients for the evaluation and subsequent

corrections are calculated. Structure factor

the ...

1987) routine TOFEA. the coefficients for the evaluation and subsequent

**refinement**of wavelength and path length dependent absorption and extinctioncorrections are calculated. Structure factor

**refinement**is then carried out withinthe ...

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algorithm applications approach atoms Bayesian beam Bragg peaks calculated configuration constraints coordinates corresponding cost function cross-section crystallographic Data Anal data analysis data set defined detector bank determined diffraction data diffractometer distribution function elastic scattering energy error bars example experiment experimental Figure Fourier transform Gaussian GENIE GENIE-V3 histogram inelastic instrument intensity inverse ISIS least squares likelihood function magnetic structure magnetisation density matrix MaxEnt reconstruction Maximum Entropy McGreevy measured method molecular Monte Carlo neutron diffraction neutron scattering normalisation normalization obtained optimisation optimization problems parameters Patterson map performed Phys plot positive powder diffraction presented at Neutron prior procedure quasielastic radial distribution functions refinement reflectivity data resolution function ROTAX Rutherford Appleton Laboratory sample scan scattering law shown simulated annealing single crystal solution spectra spectrometer spectrum statistical structure factor symmetry technique temperature time-of-flight truncation UNIRAS unit cell vanadium vector wavelength workspace