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Molecular Dynamic ED

Computation of Electron Diffraction Patterns from Molecular Dynamics

Douglas Cameron
www.Genetical.com

Version 6 Notes

Version 7 Notes (1/21/99)

signalInterface Notes

Note that the energy plots show trends over time steps. Old data points are gradually discarded, although not by simply dropping the oldest points. Instead when the data buffer fills (~1000 points) the half of the buffer with the oldest points are replaced with fewer points that are local averages. This maintains some of the oldest information but loses detail. Energy plots show points every 10 integration steps.

Alkali-halides and Implementation of the Born-Mayer potential

Implementation of the Sutton-Chen potential

Historical:


Development of this program was funded primarily by The Rowland Institute for Science, under the direction of Joel Parks. The program was written exclusively by Douglas Cameron.