Molecular Dynamic ED

Molecular Dynamic ED

Computation of Electron Diffraction Patterns from Molecular Dynamics

Douglas Cameron
www.Genetical.com


GPED Program

This program, MolecDynamED.exe, will perform some simple molecular dynamics and simultaneously compute the time-averaged electron diffraction pattern. The diffraction pattern computed is that of a randomly oriented molecule, identical to a powder pattern rather than the pattern produced by a single crystal. These diffraction patterns have complete radial symmetry.
dynamic 5 atom cluster

This program was specifically designed to model results from electron diffraction on charged molecules or clusters levitated in a radio frequency trap.

MolecDynamED.exe is a Windows executable. The executable and a few support files are located in a zipped file here and are freely available for both scientific users and the merely curious.

A brief introduction to using the program: This program is a fairly complex application and what is presented here will only be cursory. But even without a complete explanation one can still use it as a small window into the graceful undulations of the microscopic. Viewing in 3-dimensions can be near awe inspiring.

signal Note that this program is intended for experimental simulation not mass distribution. No harm can be done in running the program incorrectly, but it would not be surprising to find a bug or two in the program. (More effort was intentionally dedicated to exploration than robustness.) Due to its highly technical and exploratory nature, many features are indicated only in the source code. If you have interest in those features, please contact me.

Revision notes and technical info are here.

Source code is available from the author on special request. It uses the AlphaSquared graphical user interface.


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.