Interactive Molecular Dynamics Simulation

Example of using IMD to pull a sodium ion (large sphere) through the gramacidin A channel.

Documentation and Tutorials

Research projects

Molecular dynamics simulation programs with IMD support

Haptic device servers and related device drivers

Publications

"Interactive ab initio molecular dynamics"
Nathan Luehr, Fall National Meeting of the American Chemical Society, Indianapolis, IN (9/11/2013)

"Immersive Molecular Visualization and Interactive Modeling with Commodity Hardware"
John E. Stone, Axel Kohlmeyer, Kirby L. Vandivort, and Klaus Schulten.
G. Bebis et al. (Eds.): ISVC 2010, Part II, LNCS 6454, pp. 382-393. 2010.
Online full text: http://dx.doi.org/10.1007/978-3-642-17274-8_38

"Engineering Teams Up with Computer-Simulation and Visualization Tools to Probe Biomolecular Mechanisms"
Tamar Schlick.
Biophysical Journal, Volume 85, Issue 1, Pages 1-4, 2003.
Online full text: http://dx.doi.org/10.1016/S0006-3495(03)74448-8

"Mechanisms of Selectivity in Channels and Enzymes Studied with Interactive Molecular Dynamics"
Paul Grayson, Emad Tajkhorshid, Klaus Schulten
Biophysical Journal, Volume 85, Pages 36-48, 2003.
Biophysical Journal, online full text of paper
Online full text of paper

"A System for Interactive Molecular Dynamics Simulation"
John E. Stone, Justin Gullingsrud, Klaus Schulten, Paul Grayson
In 2001 ACM Symposium on Interactive 3D Graphics,
John F. Hughes and Carlo H. Sequin, editors, pages 191-194, New York, 2001, ACM SIGGRAPH
ACM Digital Library, citations, online full text
Online full text of paper
Siggraph I3D Conference Home Page

Related software

  • VMD -- Molecular visualization component
  • NAMD -- Molecular dynamics simulation component
  • ProtoMol -- Molecular dynamics simulation component
  • VRPN -- Virtual Reality Peripheral Network, provides haptic interface
  • Sensable Technologies -- Makers of the Phantom haptic feedback devices