ASH Logo
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
  • Search

© Copyright 2023, Ragnar Bjornsson.

Built with Sphinx using a theme provided by Read the Docs.