A hybrid Monte Carlo method for crystal structure determination from powder diffraction data.
A hybrid Monte Carlo algorithm for crystal structure determination from powder diffraction data is presented. The algorithm combines the key components of molecular dynamics and Monte Carlo simulations to achieve efficient sampling of phase space, allowing the crystal structure of capsaicin to be determined from powder diffraction data more effectively than by a simulated-annealing approach. The implementation of the algorithm, the choice of the simulation parameters and the performance of the algorithm are discussed.
ISIS Facility, Rutherford Appleton Laboratory, Chilton, Oxon OX11 0QX, England.
John C
JC
Johnston
William I F
WI
David
Anders J
AJ
Markvardsen
Kenneth
K
Shankland