Constraints in Molecular Dynamics: Theory and SHAKE Algorithm

About
Privacy
Disclaimer

Graph Chatbot

Related lectures (30)

Page 1 of 3

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

Constraints and Lagrange

Introduces constraints, Lagrange multipliers, and generalized coordinates in physics.

Constraints in Molecular Dynamics: General Method and SHAKE Algorithm

Covers the general method and SHAKE algorithm for constraints in Molecular Dynamics.

Constraints and Lagrange

Covers constraints, Lagrange equations, generalized coordinates, cyclic coordinates, conservation laws, and Hamilton formalism.

Optimization: Constrained Volume Problems

Explores constrained volume problems using Lagrange multipliers to find extrema under constraints in various examples.

Molecular Dynamics Simulations: Energy Conservation

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

Constraint Satisfaction: Formulation and Algorithms

Covers the formulation of constraint satisfaction problems and systematic algorithms for solving them efficiently.

Constraints in Molecular Dynamics: Introduction

Discusses the importance of freezing fast vibrations in Molecular Dynamics simulations to follow physical phenomena over longer timescales.

Optimization with Constraints: KKT Conditions Explained

Covers the KKT conditions for optimization with constraints, detailing their application and significance in solving constrained problems.

Optimization: Lagrange Multipliers

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