Lecture 10: Non Equilibrium MD

05 Jan 2010 | Notes | Contributor(s): Ashlie Martini

Topics: Calculating transport coefficient Shear flow Perturbation methods

https://nanohub.org/resources/8125

Lecture 9: Dynamic Properties

05 Jan 2010 | Notes | Contributor(s): Ashlie Martini

Topics: Time correlation functions Einstein relations Green-Kubo relations

https://nanohub.org/resources/8124

Lecture 8: Static Properties

05 Jan 2010 | Notes | Contributor(s): Ashlie Martini

Topics: Thermodynamic properties Entropic properties Static structure

https://nanohub.org/resources/8123

Lecture 7: Initialization and Equilibrium

05 Jan 2010 | Notes | Contributor(s): Ashlie Martini

Topics: Initial positions Initial velocities Evaluating equilibrium

https://nanohub.org/resources/8122

Lecture 6: Neighbor Lists

05 Jan 2010 | Notes | Contributor(s): Ashlie Martini

Topics: Saving simulation time Verlet lists Cell lists

https://nanohub.org/resources/8121

Lecture 5: Boundary Conditions

05 Jan 2010 | Notes | Contributor(s): Ashlie Martini

Topics: Fixed boundaries Periodic boundary conditions Minimum image distance

https://nanohub.org/resources/8120

Lecture 4: Temperature Control

05 Jan 2010 | Notes | Contributor(s): Ashlie Martini

Topics: Velocity scaling Heat bath/reservoir Stochastic methods

https://nanohub.org/resources/8119

Lecture 3: Integration Algorithms

05 Jan 2010 | Notes | Contributor(s): Ashlie Martini

Topics: General guidelines Verlet algorithm Predictor-corrector methods

https://nanohub.org/resources/8118

Lecture 2: Potential Energy Functions

05 Jan 2010 | Notes | Contributor(s): Ashlie Martini

Topics: Pair potentials Coulomb interactions Embedded atom model Intra-molecular interactions (bond, angle, torsion)

https://nanohub.org/resources/8117

Lecture 1: Basic Concepts

05 Jan 2010 | Notes | Contributor(s): Ashlie Martini

Topics: What is MD Newton’s law Basic concepts and terminology

https://nanohub.org/resources/7795