CE 530 Molecular Simulation

Table of Contents

CE 530 Molecular Simulation

Review

Molecular Dynamics in Other Ensembles

What is Temperature?

Momentum and Configurational Equilibrium

An Expression for the Temperature 1.

Momentum Temperature

Configurational Temperature

Lennard-Jones Configurational Temperature

Thermostats

Isokinetic Thermostatting 1.

Isokinetic Thermostatting 2.

Thermostatting via Wall Collisions

Andersen Thermostat

Nosé Thermostat 1.

Nosé Thermostat 2.

Nosé-Hoover Thermostat 1.

Nosé-Hoover Thermostat 2.

Nosé-Hoover Thermostat 3.

Barostats

Summary

Email: kofke@eng.buffalo.edu

Home Page: http://www.cheme.buffalo.edu/courses/ce530

Download presentation source