Constraints in Molecular Dynamics: General Method and SHAKE Algorithm

About
Privacy
Disclaimer

Graph Chatbot

Related lectures (31)

Page 2 of 4

Molecular dynamics and integrators

Explores molecular dynamics, integrators, trajectory generation, and error monitoring in atomistic modeling.

QM/MM Simulation: Blue Moon Ensemble Theory

Explores QM/MM simulations using the Blue Moon ensemble theory, focusing on error analysis, ionic mass rescaling, stability comparison, and temperature control.

Numerics: semester project

Covers the semester project on numerics, focusing on adaptive algorithms and multistep methods.

Vectorization in Python: Efficient Computation with Numpy

Covers vectorization in Python using Numpy for efficient scientific computing, emphasizing the benefits of avoiding for loops and demonstrating practical applications.

Molecular Dynamics Basics

Covers the basics of Molecular Dynamics, including Verlet integrator and periodic boundary conditions.

Newton's Method: Order 2

Explains Newton's method of order 2 for finding function zeros.

Constraints in Molecular Dynamics: Introduction

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

Numerical Methods: Euler and Crank-Nicolson

Covers Euler and Crank-Nicolson methods for solving differential equations.

Integration Algorithms for Molecular Dynamics: Verlet Algorithm

Explores integration algorithms for Molecular Dynamics, emphasizing the Verlet algorithm and its variants.

Molecular Dynamics Basics

Covers the fundamentals of Molecular Dynamics, including the Ergodic Hypothesis, force fields, and periodic boundary conditions.