Contacts:
General inquires or support questions: mgcf@berkeley.edu
That will reach:
Facility Director: Dr. Kathleen Durkin
Facility Specialist Scientist: Dr. Dave Small
Facility Specialist Scientist: Dr. Azhagiya Singam
Tutorials and related documents:
We have paper copies in 175 Tan Hall, but here are google doc or html versions.
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
ORCA and related programs:
ORCA Basics
Excited States in ORCA: STEOM-DLPNO-CCSD
Other how-to documents:
Basis Sets
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 via X2Go (for remote use).
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 Documentation and Tutorials
Jaguar + Maestro - DFT and Electrostatic Potential Surface
Older Tutorials - PDFS - Not regularily updated
Building a COF in Materials Studio
Materials Studio:
QChem:
Sample files for many tutorials are
here.