Lecture

Molecular Dynamics Simulations: Energy Conservation

Related lectures (31)

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

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.

Power Systems Dynamics: Transient Stability

Explores transient stability in power systems dynamics, covering algebraic equations, generator models, and numerical integration techniques.

Constraints and Lagrange

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

Numerical Integration of EOMS

Covers numerical integration methods for equations of motion and energy conservation in MD simulations.

Constraints and Lagrange

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

Calculus of Variations and Euler's Elastica

Covers variational methods, equilibrium shapes, Euler's Elastica, and numerical and analytical methods for solving Euler's Elastica.

Finite Element Method: Key Concepts

Covers the key concepts behind the Finite Element Method and its applications in linear statics.

Calculus of Variation and Euler's Elastica

Covers variational methods, equilibrium shape of a bent beam, Euler's Elastica, and numerical and analytical methods.

Numerical Differentiation and Integration

Explores numerical differentiation and integration methods, emphasizing the accuracy of finite differences in computing derivatives and integrals.

Classical Mechanics and Molecular Dynamics

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

Simpson's Rule

Covers Simpson's rule for numerical integration and its accuracy for polynomial functions.

Adiabatic Reactor Design

Covers the design of adiabatic reactors with a focus on isomerization reactions and energy balance calculations.

Analytical Mechanics: Lagrange Formalism

Covers the limitations of Lagrange formalism and the transition to Hamiltonian formalism for dynamic variables.

Monte Carlo Simulations

Covers Monte Carlo simulations, ensemble properties, and numerical integration techniques.

Numerical Integration

Covers the importance of reducing integration order for more efficient calculations.

Modeling Hydraulic Components: Electrical Analogy and Wave Speed Adaptation

Explores modeling hydraulic components through an electrical analogy and wave speed adaptation for uniform discretization.

Differentiable Functions and Lagrange Multipliers

Covers differentiable functions, extreme points, and the Lagrange multiplier method for optimization.

Numerical Analysis: Introduction to Computational Methods

Covers the basics of numerical analysis and computational methods using Python, focusing on algorithms and practical applications in mathematics.

Monte Carlo Method: Thermal Radiation

Explores the Monte Carlo method for thermal radiation and radiative energy exchange.