MDDriver: Driving Molecular Dynamics codes by coupling
with a CPU intensive visualization module.
Grasseau & Baaden 2007.
Latest News (updated 27/10/2009)
- a paper about interactively locating ion binding sites has been accepted (more soon)
- MDDriver 0.99 ready, version 1.0 about to be released!
- The FVNano/MDDriver team was present at GGMM’2009 with posters, demos and a talk
- A paper about MDDriver was published in J Comp Chem and can be accessed from this website
- Our interactive simulations approach was featured in International Science Grid, Image of the week - Molecular dynamics on DEISA: lipids, licorice and lines
- The MDDriver team was present at VRST’2008 and VRIPHYS’08 with posters, demos and a short paper
Related Websites
The MDDriver project has
served as prototype for designing the FVNano
application that is currently in development
Related Publications
- O. Delalande, N. Férey, G. Grasseau and M. Baaden : "Complex Molecular Assemblies at hand via Interactive Simulations", Journal of Computational Chemistry 30, 2009, 2375-2387
- N. Férey, O. Delalande, G. Grasseau and M. Baaden : "A VR framework for interacting with molecular simulations", 2008, in Proceedings of the 2008 ACM symposium on Virtual reality software and technology, edited by E. Kruiff, pp. 91-94, ACM, Bordeaux, France.
- N. Férey, O. Delalande, G. Grasseau and M. Baaden : "From Interactive to Immersive Molecular Dynamics", 2008, in Proceedings of the International Workshop on Virtual Reality and Physical Simulation (VRIPHYS'08), edited by F. Faure and M. Teschner, pp. 89-96, Eurographics, Grenoble, France.
You can also access my complete list of publications with links to the download locations.
Poster selection
Task 1: Implementing IMD in Gromacs - completed!
Interactive Molecular Dynamics (IMD) is one particular method where a simulation is coupled with an interactive visualisation in order to drive the system towards the relevant degrees of freedom. In order to be able to carry out IMD simulations, one needs to couple the simulation code with an interactive visualisation tool like VMD.
VMD communicates with the simulation using a protocol that is called IMD, too. This protocol is implemented in a handful of simulation programs amongst which NAMD. The goal of this task is to implement the IMD protocol into Gromacs.
Task 2: Implementing other simulation engines
If you want to use your simulation software with MDDriver, please give it a try! We’ll be glad to assist you as far as time allows.
Task 3: Integrating MDDriver in FVNano
The initial MDDriver project is now continued and largely expanded in the FVNano project.
Support
Copyright
The MDDriver logo is copyright 2007 by Marc Baaden. It is licensed under the creative commons license (see page footer for details).
