Molecular Dynamic ED
Computation of Electron Diffraction Patterns from Molecular Dynamics
Version 6 Notes
- Program now handles heterogeneous clusters. Major and extensive revision. *.scf files are now needed.
Version 7 Notes (1/21/99)
- Time integration is now corrected and accurate. Previous versions did not have an accurate time scale. Now time steps should be on the order of 0.003ps.
- The simulation has been confirmed to work accurately on the diatomic CsCl with the Born-Mayer potential. See CsCl Study under alkali-halide work. The correct dissociation energy and vibrational frequency are obtained in the simulation.
- Plots of energy are now shown as an accurate function of time and not integration steps.
- Feature for removal of translational velocity is now working. This can be useful for when heating clusters from low temperatures.
- Accelerated diffraction computation
- Born-Mayer potential integration speed increased by 2.5x.
- A study was made of the melting/thermodyanmics of Cs32Cl33. It is here.
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
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.