A hybrid Monte Carlo method for crystal structure determination from powder diffraction data

Johnston, J.C.; David, W.I.F.; Markvardsen, A.J.; Shankland, K.

doi:10.1107/S010876730200911X

Acta Crystallographica Section A
Acta Crystallographica
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Figure 1
The potential energy (correlated integrated intensities $[\chi ^2]$ ) and total energy (kinetic energy plus potential energy) evaluated over a single MD trajectory during the crystal structure solution of capsaicin. The initial total energy is shown as a dotted line in order to highlight the total energy fluctuations arising from the finite MD step size.

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ISSN: 2053-2733

Volume 58| Part 5| September 2002| Pages 441-447

https://doi.org/10.1107/S010876730200911X

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