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Development of an interactive molecular dynamics simulation software package

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2 Author(s)
Knoll, P. ; Department of Experimental Physics, University of Vienna, Vienna, AustriaLudwig Boltzmann Institute of Nuclear Medicine, Wilhelminenspital, Vienna, Austria ; Mirzaei, S.

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Computer experiments play a significant role in science today. Molecular dynamic (MD) simulations are extremely powerful tools not only to understand and interpret the experiments at the microscopic level, but also to study regions that are not accessible experimentally. In the last few years interactive visualization of MD simulations has been proven invaluable while developing models and computational techniques. In this work a platform independent code for interactive MD simulations, which can be run either as a stand alone application or can be distributed by a master process among a number of workers by means of JavaSpaces, is presented. This approach is of interest because the parallel mode enables the user to perform serious research work, whereas the stand alone application can be used for educational purposes. The dynamical representation of the simulation is done with the Java3D application-programming interface, which makes it possible for the user to immediately visualize phenomena under study and therefore brings a new level of understanding to the work. © 2003 American Institute of Physics.

Published in:

Review of Scientific Instruments  (Volume:74 ,  Issue: 4 )