Neutron Scattering Data Analysis 1990, Proceedings of the Conference on Neutron Scattering, 14-16 March 1990, Rutherford Appleton Laboratory, UKM. W. Johnson |
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Page 35
... procedure . The cost function to optimize is defined as the weighted sum of an empirical potential energy term , describing stereochemical and non - bonded interactions , and the R - factor . However the approach followed by BrĂ¼nger et ...
... procedure . The cost function to optimize is defined as the weighted sum of an empirical potential energy term , describing stereochemical and non - bonded interactions , and the R - factor . However the approach followed by BrĂ¼nger et ...
Page 80
... procedure using the graphics primitives to produce a plot of a workspace . The plot produced is shown in Figure 5 . Example 4 . PROCEDURE Display PARAMETER Wout = WORKSPACE ! This procedure uses GENIE - V3 graphics ! primitives to ...
... procedure using the graphics primitives to produce a plot of a workspace . The plot produced is shown in Figure 5 . Example 4 . PROCEDURE Display PARAMETER Wout = WORKSPACE ! This procedure uses GENIE - V3 graphics ! primitives to ...
Page 165
... procedure is computationally extremely expensive and has only been applied in one or two instances . The RMC method ( McGreevy and Pusztai 1988 ) overcomes these problems ; in this case the structural model is actually fitted to the ...
... procedure is computationally extremely expensive and has only been applied in one or two instances . The RMC method ( McGreevy and Pusztai 1988 ) overcomes these problems ; in this case the structural model is actually fitted to the ...
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Acta Cryst 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 determined diffraction data diffractometer distribution elastic scattering energy error bars example experiment experimental Figure Fourier transform Gaussian GENIE GENIE-V3 histogram inelastic instrument intensity interpolation inverse ISIS likelihood function magnetic structure Markov chain matrix MaxEnt Reconstruction Maximum Entropy McGreevy measured method molecular MoO3 neutron diffraction neutron scattering normalisation normalization obtained optimisation optimization problems parameters Patterson map performed Phys plot positive powder diffraction presented at Neutron prior probability procedure quasielastic refinement reflectivity data resolution function ROTAX Rutherford Appleton Laboratory sample scan Scatt scattering law shown simulated annealing single crystal solution spectra spectrometer spectrum statistical structure factor symmetry temperature time-of-flight truncation UNIRAS unit cell vanadium vector wavelength workspace