## 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 35

This choice is justified by the argument that " for large biomolecular structures,

the

equilibrium structures". This choice probably deserves further discussion but, as

far as ...

This choice is justified by the argument that " for large biomolecular structures,

the

**molecular**dynamics algorithm is generally more efficient at generatingequilibrium structures". This choice probably deserves further discussion but, as

far as ...

Page 281

... Markov chain, 25, 165 MAX, 253 maximum entropy, /, 49, 57, 93, 101, 107, 227

mean-square displacements, 246 Metropolis algorithm, 24, 165 model fitting, 213

modulated structures, 127

... Markov chain, 25, 165 MAX, 253 maximum entropy, /, 49, 57, 93, 101, 107, 227

mean-square displacements, 246 Metropolis algorithm, 24, 165 model fitting, 213

modulated structures, 127

**molecular**conformation, 36**molecular**dynamics, ...Page 282

118 multilayer optics, 213 multiple scattering, 198 MXD, 127 neutron diffraction, 1

, ...

**molecular**conformation, 36**molecular**dynamics, 165**molecular**modes, 245**molecular**structure determination, 23 Monte Carlo (MC), 24, 58, 265 morphology,118 multilayer optics, 213 multiple scattering, 198 MXD, 127 neutron diffraction, 1

, ...

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### Common terms and phrases

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