Introduction to Scientific

Computing II

Molecular Dynamics – Introduction

Dr. Miriam Mehl

Institut für

Informatik

Scientific Computing

In Computer Science

Molecular Dynamics – Overview

• modelling

• numerical methods

• implementation

Hierarchy of Models

coarsegalaxies

fineatoms

lengthtime

1032

Applications for Micro and Nano Simulations

lab-on-a-chip,used in brewingtechnology,Siemens

Applications for Micro and Nano Simulations

flow through a nanotube

Applications for Micro and Nano Simulations

electron density of actin

Applications for Micro and Nano Simulations

human haemoglobin

Applications for Micro and Nano Simulations

Bornitrid

Essentials From Continuum Mechanics

• liquids/gases

• continuous

• homegeneous

microscale upward cc

The Hard Sphere Model

• atoms = spheres/balls

• fixed: solid

• not fixed: liquid/gas

Quantum Mechanics

• Schrödinger equation

• nuclei/electrons

• high-dimensional

Classical Molecular Dynamics

• approximation of QM

• molecules as particles

• Newton‘s equations of motion

• forces/interactions potentials

• macroscopic + Brownian motion