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Pseudopotentials and Plane Wave
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User's Guide
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User's Guide
Contents
Index
Hints and Tricks for setting up CPMD calculations
Subsections
Pseudopotentials and Plane Wave Cutoff
Wavefunction Initialization
Using Vanderbilt Ultrasoft Pseudopotentials
Wavefunction Convergence
Cell Size Requirements for Isolated Systems
Choosing Supercell Dimensions and Wavefunction Cutoff in Practice
Controlling adiabaticity for CP-dynamics in practice
Choosing Time Step and the Fictitious Mass
Additional Considerations and Potential Problems
Geometry Optimization
Molecular Dynamics
Choosing the Nosé-Hoover chain thermostat parameters
Restarts
General information
Typical restart scenarios
Wavefunction optimizations
Geometry optimizations
Molecular dynamics
Kohn-Sham energies
Some special cases
TDDFT
Electronic spectra
Geometry optimizations and molecular dynamics
Perturbation Theory / Linear Response
General
&RESP section input
Response output
Phonons
Lanczos
Raman
Theory
Nuclear Magnetic Resonance
Theory
NMR input
FUKUI
KPERT: kdp k-point calculations
Metadynamics
MTD Algorithm
The Shape of
V(t)
Metadynamics Keywords
The Implemented Types of CV
Other Keywords
Output https
Shooting from a Saddle
Keywords
Restricted Open-Shell Calculations
Hints on using the Free Energy Functional (FEMD)
Lanczos Parameters
Other important FEMD parameters
The Davidson analysis and the shared electron number
Mean Free Energy Path Minimization
CPMD/Gromos QM/MM Calculations
General Overview
Input https for QM/MM CPMD
Starting a QM/MM run
Defining internal Gromos array dimensions
Defining the QM system
Files generated by the interface code
Hydrogen Capping vs. Link Atoms
Link Atom:
Hydrogen Capping:
What type of QM/MM calculations are available?
Gromacs/CPMD QM/MM Calculations
Technical Introduction
Compilation of Gromacs
Execution of QM/MM runs
QM/MM Examples
Costas Bekas 2008-09-04
