Topics Map > SCS Computing > How-To

Tutorials

Compiled list of links to Software Tutorials.

General Computing

Unix Primer

Quantum Chemistry

Intro to Gaussian I

KB link doc

Quantum Chemistry with Gaussian using GaussView

Introduction to Quantum Chemistry with Spartan

pKa Estimations Tutorial

  • 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) 

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). 

Molecular Mechanics/Dynamics

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

MOE: Introduction to Molecular Mechanics: Why does GFP Need a Beta-Barrel Shell?

Docking

Protein-ligand docking with MOE: an introduction




Keywords:tutorials, computing, quantum chemistry, unix, gaussian, pka, molecular mechanics, dynamics, docking,   Doc ID:105652
Owner:Taras P.Group:University of Illinois School of Chemical Sciences
Created:2020-09-07 00:07 CDTUpdated:2021-03-24 14:54 CDT
Sites:University of Illinois School of Chemical Sciences
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