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Introduction
Molecular Dynamics In CASTEP
David Quigley
University of York
Introduction
Usage, Capabilities and Inputs
Basics
Ensembles
NVE
NVT
NPH
NPT
Constraints
User Constraints
Symmetry Constraints
Boundary Conditions
Check-pointing, Continuation and Parameter Changes
Changing Parameters on Continuation
On-The-Fly Parameter Changes
Finite Basis Set Corrections
Go-Faster Stripes!
Wave-function Extrapolation
Tweaking Electronic Convergence for MD
Input Parameters and Defaults
Understanding the Output
The .castep file
Header
Initial cell
Iteration
The .md file
Header
Time and Energy Data
Thermodynamic Data
Cell Data
Ionic Data
Example Calculations
Isolated Nitrogen molecule (NVE)
The DFT calculation
Finding a Suitable Time-step
Eliminating Rotations
Specifying Initial Conditions
Using Constraints
Results
Crystalline Silicon (Parrinello-Rahman NPT)
The DFT calculation
Molecular Dynamics Parameters
Results After 2000 Time-Steps
Constrained Pentane Molecule
The DFT Calculation
Molecular Dynamics Parameters
Results
Trajectory Analysis
MDTEP Analysis Program
Energy.dat
Cell.dat
Sample.dat
Forces.dat
Production.out
Visualisation
Jmol
GopenMol
XCrysDen
Bibliography
About this document ...
David Quigley 2005-05-10
