AN INTERACTING PARTICLE APPROACH SYSTEM APPROACH FOR MOLECULAR DYNAMICS

Mathias Rousset (1) , Gabriel Stoltz (2, 3)

1 IRMAR - Institut de Recherche Mathématique de Rennes
2 CERMICS - Centre d'Enseignement et de Recherche en Mathématiques, Informatique et Calcul Scientifique
3 DAM - Direction des Applications Militaires

We present here some applications of an Interacting Particle System (IPS) methodology to the field of Molecular Dynamics. This IPS method allows several simulations of a same out of equilibrium process to keep closer to equilibrium at each time, thanks to a selection mechanism based on the relative virtual work induced on the system. It is therefore an improvement of usual simulated annealing type processes used to compute canonical distributions of the system and free energy differences.

Mots clés: Canonical distribution; molecular dynamics; simulated annealing; interacting particle system; genetic algorithms; Sequential Monte-Carlo; Feynman-Kac formula.; Feynman-Kac formula

Domaines: Mécanique statistique [cond-mat.stat-mech]

Mathias Rousset, Gabriel Stoltz. AN INTERACTING PARTICLE APPROACH SYSTEM APPROACH FOR MOLECULAR DYNAMICS. 2005. ⟨hal-00008276⟩