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Tutorials

Compiled list of links to Software Tutorials.

General Computing

Tutorial - Unix/Linux Primer

Quantum Chemistry

Gaussian:

Tutorial - Quantum Chemistry - Intro to Gaussian I 

Tutorial - Quantum Chemistry - Intro to Gaussian Part II 

Tutorial - Quantum Chemistry with Gaussian using GaussView

Tutorial - Quantum Chemistry - pKa Estimations using Gaussian

  • This is a tutorial designed to introduce users to calculating pKa values of simple molecules utilizing Gaussian 09. Users are expected to have a foundation in Unix/Linux (see Linux primer tutorial) 

Tutorial - Quantum Chemistry - Simulating Vibrationally-resolved Electronic Spectra Using Gaussian

  • This is a tutorial designed to introduce users to simulating vibrationally-resolved electronic spectra utilizing the Gaussian 09 software package. Specifically, the simulation of vibrationally-resolved UV-Vis absorption spectra is performed on an anisole molecule. Users are expected to have a foundation in Unix/Linux (see Unix Primer, above). 

Spartan:

Tutorial - Introduction to Quantum Chemistry with Spartan

Molecular Mechanics/Dynamics

Tutorial - Basics of membrane-protein interactions using molecular dynamics with NAMD, VMD, and CHARMM-GUI

Introduction to molecular mechanics with MOE: Why does GFP need a beta-barrel shell?

Docking

Tutorial - Protein-ligand docking with MOE



Keywordstutorials, computing, quantum chemistry, unix, gaussian, pka, molecular mechanics, dynamics, docking   Doc ID105652
OwnerTaras P.GroupSchool of Chemical Sciences
UIUC
Created2020-09-06 23:07:00Updated2023-12-04 23:04:59
SitesUniversity of Illinois School of Chemical Sciences
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