Tutorials and related documents:
Intro to Cambridge Structural Database
Intro to Gaussian16
(Spreadsheet for this tutorial)
Gaussian TDDFT - Solution Phase
xtb and related programs:
Introduction to xtb and CREST calculations
Molecular Structure Searches in CREST and xtb
Running multiple xtb/Gaussian jobs automatically
Docking with metal-containing ligands:
Ligand-protein docking with xtb
Ligand-protein docking MetalDock
ORCA and related programs:
Excited States in ORCA: STEOM-DLPNO-CCSD
Other how-to documents:
Modeling the steps of an organic synthesis: Part 1. Part 2. Part 3. Part 4.
Calculating Reduction Potentials with DFT
Maestro and related programs:
Tips on using Maestro remotely.
Intro to Molecular Mechanics in Macromodel + Maestro: Conformers of Lactose
This Lactose tutorial uses the Glyco Sciences DB
Glide + Maestro - Intro to Docking
Desmond + Maestro - Intro to Molecular Dynamics
Intro to Coarse-Grained Protein Modeling
Intro to Quantum Espresso: graphene layers
Maestro Quick Reference Card (pdf) - UC Berkeley only
Maestro Documentation and Tutorials - UC Berkeley only
Jaguar + Maestro - DFT and Electrostatic Potential Surface
Older Tutorials - PDFS - Not regularily updated
Materials Studio
Building a COF in Materials Studio
QChem
Sample files for many tutorials