1,078 research outputs found
Multi-scale time-stepping in molecular dynamics
We introduce a modified molecular dynamics algorithm that allows one to
freeze the dynamics of parts of a physical system, and thus concentrate the
simulation effort on selected, central degrees of freedom. This freezing, in
contrast to other multi-scale methods, introduces no approximations in the
thermodynamic behaviour of the non-central variables while conserving the
Newtonian dynamics of the region of physical interest.Comment: two figures, one tabl
Monte Carlo Simulation of a Model of Water
We simulate TIP3P water using a constrained Monte Carlo algorithm to generate
electrostatic interactions eliminating the need to sum over long ranged Coulomb
interactions. We study discretization errors when interpolating charges using
splines and Gaussians. We compare our implementation to molecular dynamics and
Brownian dynamics codes.Comment: 4 pages 2 figure
Local Simulation Algorithms for Coulombic Interactions
We consider dynamically constrained Monte-Carlo dynamics and show that this
leads to the generation of long ranged effective interactions. This allows us
to construct a local algorithm for the simulation of charged systems without
ever having to evaluate pair potentials or solve the Poisson equation. We
discuss a simple implementation of a charged lattice gas as well as more
elaborate off-lattice versions of the algorithm. There are analogies between
our formulation of electrostatics and the bosonic Hubbard model in the phase
approximation. Cluster methods developed for this model further improve the
efficiency of the electrostatics algorithm.Comment: Proceedings Statphys22 10 page
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