Symplectic Numerical Integrators in Constrained Hamiltonian Systems
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Summary
This work investigates the symplecticness of numerical integrators for constrained dynamics, such as occur in molecular dynamics when bond lengths are made rigid in order to overcome stepsize limitations due to the highest frequencies, to a constrained Hamiltonian system of smaller dimension.
- Type
- article
- Published
- 1994-05-01
- Cited by
- 265
- References
- 28
- OpenAlex
- https://openalex.org/W2011795318
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:18027765
Keywords
Verlet integration, Symplectic geometry, Symplectic integrator, Mathematics, Hamiltonian (control theory)
References
- Stabilization and projection methods for multibody dynamics
- Methods of applied mathematics
- Rattle: A “velocity” version of the shake algorithm for molecular dynamics calculations
- THE FOUNDATIONS OF MECHANICS.
- Anatomy of the canonical transformation
- Explicit canonical methods for Hamiltonian systems
- Symplectic integration of constrained Hamiltonian systems
- Numerical solution of initial-value problems in differential-algebraic equations
- Molecular dynamics with internal coordinate constraints
- Do intelligent configuration search techniques outperform random search for large molecules
- Numerical solution of initial value problems
- Numerical Integration of the Cartesian Equations of Motion of a System with Constraints: Molecular Dynamics of n-Alkanes
- Symplectic integrators for Hamiltonian problems: an overview
- Automatic integration of Euler-Lagrange equations with constraints
- CHARMM: A program for macromolecular energy, minimization, and dynamics calculations
- Numerical Initial Value Problems in Ordinary Differential Equations
- Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules
- Computer simulation of liquids
- Symplectic Numerical Integration of Hamiltonian Systems
Cited by
- An adaptive mass algorithm for Car-Parrinello and Ehrenfest ab initio molecular dynamics
- The discrete null space method for the energy consistent integration of constrained mechanical systems: Part I: Holonomic constraints
- Geometric Integration of Ordinary Differential Equations on Manifolds
- Symplectic Integration of Constrained Hamiltonian Systems by Runge-Kutta Methods
- Geometric and numerical methods for optimal control of mechanical systems
- Symmetric Linear Multistep Methods for Hamiltonian Systems on Manifolds
- Correction of Numerical Integration as an Optimal Control Problem
- Explicit, Multi-Map Symplectic Integrator for Three -Body Classical Trajectory Studies in Hyperspherical Coordinates
- Cooperative DNA Recognition Modulated by an Interplay between Protein-Protein Interactions and DNA-Mediated Allostery
- Novel simulation methods for coulomb and hydrodynamic interactions
- Numerical studies of geometric partial differential equations with symplectic methods
- A technique for calculating particle systems containing rigid and soft parts
- Analysis of multi-scale molecular dynamics algorithms for simulating biomolecules
- Position versus momentum projections for constrained Hamiltonian systems
- A patch that imparts unconditional stability to certain explicit integrators for SDEs
- Exact and non-stiff sampling of highly oscillatory systems: an implicit mass-matrix penalization approach
- A General Approach for Producing Hamiltonian Numerical Schemes for Fluid Equations
- A new approach to the integration of rotational motion in systems with interacting rigid bodies
- Stabilization of invariants of discretized differential systems
- R-Adaptive Multisymplectic and Variational Integrators
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