TCB Publications - Abstract

John E. Stone, Justin Gullingsrud, Paul Grayson, and Klaus Schulten. A system for interactive molecular dynamics simulation. In John F. Hughes and Carlo H. Séquin, editors, 2001 ACM Symposium on Interactive 3D Graphics, pp. 191-194, New York, 2001. ACM SIGGRAPH.

STON2001 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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