Constraints in Molecular Dynamics: General Method and SHAKE Algorithm

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Explores molecular dynamics simulations under holonomic constraints, focusing on numerical integration and algorithm formulation.

Constraints in Molecular Dynamics: Theory and SHAKE Algorithm

Explores the theory of constraints in molecular dynamics simulations, including the SHAKE algorithm.

Molecular Dynamics Simulations: Energy Conservation

Explores energy conservation in Hamiltonian systems, numerical integration, time step choices, and constraint algorithms in molecular dynamics simulations.

Computer Simulation: Early Days and Monte Carlo Method

Explores the early days of computer simulation, focusing on the Monte Carlo method and its evolution in scientific research.

Iterative Methods for Linear Equations

Covers iterative methods for solving linear equations and analyzing convergence, including error control and positive definite matrices.

Molecular Dynamics Simulations: Basics and Algorithms

Covers the basics of molecular dynamics simulations, ensemble properties, classical mechanics formulations, numerical integration, energy conservation, and constraint algorithms.

Classical Mechanics and Molecular Dynamics

Covers classical mechanics, molecular dynamics, integrators, constant-temperature simulations, and melting point calculations for aluminum.

Finite Element Modeling

Covers the derivation of the equation of motion, interpolation, Newton's equation, and energy conservation in finite element modeling.

Finite Element Modeling: Dynamics

Introduces the basics of finite element modeling for dynamics and discusses the Newmark method for time integration.

Optimization: Lagrange Multipliers

Covers the method of Lagrange multipliers to find extrema subject to constraints.