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MolDRIVE: interactive molecular dynamics

MolDRIVE in the Reality Cube
MolDRIVE in the Reality Cube

A Molecular Dynamics (MD) system is a computer simulation of a chemical system in which atoms and molecules interact under known laws of physics. Chemists use MD to better understand behaviour in complex chemical systems.
In classic, non-interactive MD, a start situation is chosen and the simulation is run for a while. For each time frame in the simulation, all the forces between the atoms are calculated, which results in new atom positions for the next time frame. Since the exact initial configuration of a set of molecules has a major influence on the outcome of the simulation, in general the same simulation is run for a large number of initial situations. As a result, MD calculations need lots of computing power.

In Interactive Molecular Dynamics, the user can apply 'external' forces to atoms, which are then integrated in the simulation. In this way, the user can 'help' the simulation by steering it into interesting configurations, and immediately see the behaviour of the system. This creates a virtual laboratory in which researchers can experiment with the chemical system, and gain a better understanding of it.

The MolDRIVE system, developed at the TU Delft, is an interactive MD system that runs on VR systems such as workbenches and the Reality Cube.

Last modified:24 January 2020 4.12 p.m.