ASH
0.9
ASH
About ASH
Citing ASH
Setup
Basic usage
Basic examples
ASH Program Philosophy
Coordinates and fragments
Parallelization in ASH
QM Interfaces
Periodic boundary conditions in ASH
Scientific articles using ASH
Jobtypes
Job Types
Singlepoint
Geometry optimization
geomeTRIC Optimizer
DL-FIND Optimizer
Sella Optimizer
Vibrational frequencies
Molecular dynamics
Biased sampling MD & Free energy simulations
Nudged Elastic Band
Surface Scan
Tools
Coordinates and fragment tools
MM and Hybrid theories
MM Interfaces
OpenMM interface
Force Fields in ASH
Hybrid Theory
QM/MM Theory
ONIOM
Machine learning in ASH
Workflows
Ensemble averaging
Electronic structure analysis
Quantum Chemistry Program Interfaces based on integrals
Workflow functionality
Highlevel workflows
Specific workflows
Benchmarking in ASH
MOLCRYS: Automatic QM/MM for Molecular Crystals
PES: PhotoElectron/PhotoEmission Spectrum
Plotting
Interfaces
ORCA interface
xTB/tblite interface
DFTB+ interface
CP2K interface
MRCC interface
Turbomole interface
CFour interface
Dalton interface
PySCF interface
ccpy interface
Dice interface
Block2 interface
Psi4 interface
CREST interface
QUICK interface
NWChem interface
Gaussian interface
TeraChem interface
Multiwfn interface
MNDO interface
MLatom interface
Torch interface
MACE interface
Fairchem interface
OpenBabel interface
Helper-programs interfaces
Tutorials
Explicit solvation (small molecule)
Metalloprotein tutorial I: Rubredoxin
Metalloprotein tutorial II: Ferredoxin
Metadynamics in ASH: Tutorial
Modelling protein-ligand binding in ASH: Tutorial
QM/MM on a protein
Tutorial: QM/MM boundary
Workflow examples in ASH
Tutorial: High-level CCSD(T)/CBS workflows
Tutorial: High-level wavefunction and density analysis
Tutorial: Kohn-Sham potential inversion
Tutorial: Running fast protein QM/MM MD simulations in ASH
Writing a new Theory interface in ASH
ASH
Index
Index