Adaptively Restrained Particle Simulations

Svetlana Artemova 1, * Stephane Redon 1, *
* Auteur correspondant
1 NANO-D - Algorithms for Modeling and Simulation of Nanosystems
Inria Grenoble - Rhône-Alpes, LJK - Laboratoire Jean Kuntzmann, INPG - Institut National Polytechnique de Grenoble
Abstract : Interaction potentials used in particle simulations are typically written as a sum of terms which depend on just a few relative particle positions. Traditional simulation methods move all particles at each time step, and may thus spend a lot of time updating interparticle forces. In this Letter we introduce adaptively restrained particle simulations (ARPS) to speed up particle simulations by adaptively switching on and off positional degrees of freedom, while letting momenta evolve. We illustrate ARPS on several numerical experiments, including (a) a collision cascade example that demonstrates how ARPS make it possible to smoothly trade between precision and speed and (b) a polymer-in-solvent study that shows how one may efficiently determine static equilibrium properties with ARPS.
Type de document :
Article dans une revue
Physical Review Letters, American Physical Society, 2012, 109 (19), pp.190201:1-5. 〈10.1103/PhysRevLett.109.190201〉
Liste complète des métadonnées

Littérature citée [24 références]  Voir  Masquer  Télécharger
Contributeur : Nano-D Equipe <>
Soumis le : vendredi 4 janvier 2013 - 17:52:08
Dernière modification le : mercredi 11 avril 2018 - 01:58:37
Document(s) archivé(s) le : vendredi 5 avril 2013 - 05:46:22


Fichiers éditeurs autorisés sur une archive ouverte



Svetlana Artemova, Stephane Redon. Adaptively Restrained Particle Simulations. Physical Review Letters, American Physical Society, 2012, 109 (19), pp.190201:1-5. 〈10.1103/PhysRevLett.109.190201〉. 〈hal-00756121〉



Consultations de la notice


Téléchargements de fichiers