A system for interactive molecular dynamics simulation

We have implemented a system termed Interactive Molecular Dynamics (IMD), which permits manipulation of molecules in molecular dynamics simulations with real-time force feedback and graphical display. Communication is achieved through an efficient socket connection between the visualization program (VMD) and a molecular dynamics program (NAMD) running on single or multiple machines. A natural force feedback interface for molecular steering is provided by a haptic device. We model the effect of simulation speed on the haptic feedback, and discuss results of an IMD study of a 4,000 atom system, the gramicidin A channel.

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