Abstract:
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Molecular Dynamics (MD) is a computer simulation method that studies the physical movements
of atoms and molecules. For a simulation to be stable it requires little time steps, and each time
step needs a substantial amount of computation. They are costly.
For that very reason they are often calculated in super-computers, calculating and obtaining dozens
or hundreds of trajectories. Once they are obtained they need to be inspected, but the current
methods do not allow for an inspection of the whole set at the same time, taking even longer
In this project we have developed a visualization system able to provide the necessary tools to
have an overview of multiple trajectories, easily find patterns and provide information on detail
about individual trajectories if needed. |