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Pseudopotentials and Plane Wave
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The MOVIE format
Contents
Index
Hints and Tricks
Subsections
Pseudopotentials and Plane Wave Cutoff
Wavefunction Initialization
Using Vanderbilt Ultrasoft Pseudopotentials
Wavefunction Convergence
Cell Size for Calculations with
SYMMETRY 0
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
Nuclear Magnetic Resonance
FUKUI
KPERT: kdp k-point calculations
Metadynamics
MTD Algorithm
The Shape of
Metadynamics Keywords
The Implemented Types of CV
Other Keywords
Output files
Shooting from a Saddle
Keywords
Restricted Open Shell Calculations
Hints on using FEMD
Lanczos Parameters
Other important FEMD parameters
The Davidson analysis and the shared electron number
CPMD/Gromos QM/MM Calculations
General Overview
Input files for QM/MM CPMD
Starting a QM/MM run
Defining internal Gromos array dimensions
Defining the QM system
List of keywords in the &QMMM section
Keywords in the Gromos Input and Topology files
Files generated by the interface code
Hydrogen Capping vs. Link Atoms
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
CPMD on parallel computers
2006-03-29
cpmd@cpmd.org
