An ergodic sampling scheme for constrained Hamiltonian systems with applications to molecular dynamics
From MaRDI portal
Publication:2482261
DOI10.1007/s10955-007-9470-2zbMath1214.82063OpenAlexW2114205033MaRDI QIDQ2482261
Publication date: 16 April 2008
Published in: Journal of Statistical Physics (Search for Journal in Brave)
Full work available at URL: https://doi.org/10.1007/s10955-007-9470-2
Related Items
Adaptive multi-stage integrators for optimal energy conservation in molecular simulations, A patch that imparts unconditional stability to explicit integrators for Langevin-like equations, Randomized time Riemannian manifold Hamiltonian Monte Carlo, Langevin dynamics with constraints and computation of free energy differences, Hybrid Monte Carlo methods for sampling probability measures on submanifolds, Moment Conditions and Bayesian Non-Parametrics
Uses Software
Cites Work
- Unnamed Item
- Unnamed Item
- Unnamed Item
- Unnamed Item
- Unnamed Item
- Unnamed Item
- Unnamed Item
- Unnamed Item
- Unnamed Item
- Markov chains and stochastic stability
- Comment on two distinct notions of free energy
- RATTLE: A velocity version of the SHAKE algorithm for molecular dynamics calculations
- Manifolds, tensor analysis, and applications.
- The Nosé-Poincaré method for constant temperature molecular dynamics
- Symplectic numerical integrators in constrained Hamiltonian systems
- Exponential convergence of Langevin distributions and their discrete approximations
- Homogenization in time of singularly perturbed mechanical systems
- Energy-conserving integration of constrained Hamiltonian systems -- a comparison of approaches
- An unconstrained Hamiltonian formulation for incompressible fluid flow
- Markov chains for exploring posterior distributions. (With discussion)
- Mechanical integrators derived from a discrete variational principle
- Lie-Poisson Hamilton-Jacobi theory and Lie-Poisson integrators
- The discrete null-space method for the energy-consistent integration of constrained mechanical systems. I: Holonomic constraints
- Ergodicity for SDEs and approximations: locally Lipschitz vector fields and degenerate noise.
- Simulating Hamiltonian Dynamics
- Discrete mechanics and variational integrators
- The discrete null space method for the energy consistent integration of constrained mechanical systems. Part II: multibody dynamics
- Numerical Solution of Nonlinear Differential Equations with Algebraic Constraints II: Practical Implications
- Markov Chains
- Elastic rods, rigid bodies, quaternions and the last quadrature
- Optimal prediction and the Mori–Zwanzig representation of irreversible processes
- Theoretical and numerical comparison of some sampling methods for molecular dynamics
- A constrained hybrid Monte‐Carlo algorithm and the problem of calculating the free energy in several variables
- Statistical Mechanics of Fluid Mixtures
- Multi-multiplier ambient-space formulations of constrained dynamical systems, with an application to elastodynamics
- Monte Carlo strategies in scientific computing
