Welcome to the Molecular Graphics and Computation Facility



Contacts:

Facility Director, Dr. Kathy Durkin durkin@berkeley.edu

Facility Scientist, Dr. Yinka Olatunji-Ojo yinkaojo@berkeley.edu



Tutorials and related documents. We have copies in the lab for you, but here are web versions. Note, we are converting from PDF's to google docs one by one so this is a work in progress.

Computational Methods Summary

Linux - Basic Commands

Intro to Materials Studio

Intro to Cambridge Structural Database

Intro to Gaussian09

Gaussian SN2 Transition State

Gaussian TDDFT - Gas Phase

Gaussian TDDFT - Solution Phase



Maestro and related programs:

Maestro Shortcuts

Intro to Molecular Mechanics in Macromodel + Maestro: Conformers of Lactose

Glide - Intro to Docking

Desmond - Intro to Molecular Dynamics

Jaguar - DFT and Electrostatic Potential Surface

Other Tutorials - PDFS



Other Programs:

QChem Primer


Sample files for many tutorials are here.