Titre 1 - Fondation Nanosciences

Les Séminaires de la Fondation
‘‘Nanosciences aux limites de la Nanoélectronique’’
Jeudi 4 Novembre 2010
à 16h
Stéphane Redon
NANO-D Research Group Leader
INRIA Grenoble Rhone-Alpes Research Center
Présentera un séminaire intitulé :
Adaptive algorithms
for modeling and simulating nanosystems
Vous êtes tous cordialement invités au pot qui suivra la présentation.
Amphithéâtre P015 de l’école PHELMA-Polygone
(anciennement ENSERG)
23 rue des Martyrs – 38000 Grenoble
Adaptive algorithms for modeling and simulating nanosystems
This talk will present our current work on designing a unified theoretical framework for Adaptive
Molecular Dynamics (AMD). Unlike previous "a priori" simplification approaches, adaptive molecular
dynamics can predict the set of active joints at each time step, based on the current state of the
molecular system (atom positions and velocities), the internal forces (van der Waals, electrostatic,
dihedral), the applied external forces (e.g., the force applied by the user through a haptic device),
and the precision threshold specified by the user (i.e. maximum number of active joints, or total
acceleration threshold). This allows the user to efficiently model complex molecular systems on
cheap laptop or desktop computers.
We will introduce some underlying algorithms and present interactive demonstrations of SAMSON
(SAMSON: System for Adaptive Modeling and Simulation Of Nano-objects), our molecular modeler,
on biological and chemical examples.
In particular, we will show how the adaptive framework may be used to model flexibility and
determine the electronic structure of complex chains and molecular systems, carbon nanotubes,
etc.
Biography
Stéphane Redon leads the NANO-D research group at the INRIA Grenoble - Rhone-Alpes
Research Center. He graduated from Ecole Polytechnique in 1998, and received his M.S. in
1999 from Pierre and Marie Curie University, France.
He received a Ph.D. in Computer Science in 2002 from INRIA Rocquencourt - Evry University,
France, while working with Dr. Sabine Coquillart and Prof. Abderrahmane Kheddar on robust
interactive simulation of rigid body systems and its applications to virtual prototyping and
animation.
He spent two years in the Department of Computer Science of the University of North Carolina
at Chapel Hill as a Post-Doctoral Research Associate, working with Prof. Ming C. Lin in the
GAMMA research team.
His research interests have included the design of robust and realistic real-time virtual
environments, collision detection, haptics, motion planning, simulation levels of detail, and
computational molecular biology. His current research is centered on the development of
computational methods for modeling and simulation of natural and artificial nanosystems.
Stéphane Redon
INRIA Grenoble - Rhone-Alpes
655 avenue de l’Europe - Montbonnot
38334 Saint Ismier Cedex – France
E-mail: [email protected]