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Command Line Tools
ADFprep: generate (multiple) ADF jobs
Additional Notes
Tutorial: Generate structures for substituent effects screening
ADFreport: generate reports
Additional notes
KF command line utilities
Python Stack in ADF Modeling Suite
Using other modules with the ADF Python Stack
ASE
General Concepts
Components of ASE
Quantum Chemical Model
Quantum Chemical Calculation
Simulation Definitions
A Typical ASE Run
SCM Calculators in ASE
Technical Notes
New Interface Design in ADF2017
Interfaces to Individual Programs
Usage and Examples
Import
Interface Keywords
Examples
FlexMD
Basic philosophy and intended usage
FlexMD functionality summary
Introduction
Molecular Dynamics
Multi-scale Molecular Dynamics
Biased Molecular Dynamics
Working with FlexMD
Creating a molecule object
Creating a ForceJob
Creating and running the MD job
Required Citations
External programs and Libraries
References
PLAMS
Required Citations
External programs and Libraries
AuToGraFS
General AuToGraFS Scripting concepts
Components of AuToGraFS
The Fragment class
The Model class
The Autografs class
About the databases of building units
Using the overhauled Atom Typer
AuToGraFS Examples
Generation of all available pillared SURMOF
Generation of a defectuous UIO-66 MOF from custom files
Generation of conformers in the IRMOF-5
Scripting
Documentation
/
Scripting
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Index
Index
A
|
C
|
D
|
K
|
P
|
U
A
adfprep module
adfreport module
C
cpkf module
D
dmpkf module
K
KF command line utilities
P
pkf module
U
udmpkf module