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Adaptively Restrained Particle Simulations

Svetlana Artemova 1, * Stephane Redon 1, * 
* Corresponding author
1 NANO-D - Algorithms for Modeling and Simulation of Nanosystems
Inria Grenoble - Rhône-Alpes, LJK - Laboratoire Jean Kuntzmann, Grenoble INP - Institut polytechnique de Grenoble - Grenoble Institute of Technology
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.
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Svetlana Artemova, Stephane Redon. Adaptively Restrained Particle Simulations. Physical Review Letters, 2012, 109 (19), pp.190201:1-5. ⟨10.1103/PhysRevLett.109.190201⟩. ⟨hal-00756121⟩



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