Software
From WikidChem
What is Computational Chemistry ?
This list focuses on free software that is useful to chemistry students and teachers.
Contents |
Chemistry Software
[edit]Structure drawing
[edit]Small molecule visualization
Cambridge Crystallographic Database Free Software
[edit]Macromolecule visualization
[edit]Electronic structure
[edit]Molecular dynamics
[edit]Web directories
MM,MC and MD (Open Directory Project)
[edit]Miscellaneous
Center de Biophysique Moleculaire
[edit]Text Editors
Emacs <== pretty nice guide for beginners++
Vim - the most popular Vi clone, typically found in all Linux systems.
Textpad - Good shareware editor for Windows.
[edit]Programming
overview of programming with an emphasis on academic computing. Includes easy-start guides for FORTRAN, C/C++, bash shell, and Perl in a linux environment, as well as links to LATEX, php, HTML, awk resources and more
[edit]Operating systems
overview with an emphasis on academic computing; includes lots of intros and FAQs as well as a referece card
beginners area of linuxgeek.net
one page linux manual(pdf download)
Collection of UNIX tipsheets from Rice including basic one-page cheatsheet (pdf download) (linking page at Rice contains quite a collection but many (not all) are local-use only)
LINUX: Rute User's Tutorial and Exposition (Version 1.0.0) by Paul Sheer
[edit]Other utilities
Latex: intro from tuebingen
Latex for the Impatient ftp site and book <= (pdf download)
[edit]Computational Chemistry Courses and Tutorials
Prof. Batista's Lecture Notes and Solutions to Problems: 2006 Summer School on Computational Materials Science (MCC-UIUC), Yale University
Tutorial on making an animation/movie for science
Prof. Preskill's CS/Phys 229 Caltech
Course on Computational Chemistry
Chem 5021/8021 (Computational Chemistry) @ Minnesota. Contains problem sets and exams, useful for independent newbies
Computational Chemistry, Joel Bowman
Computational Quantum Mechanics of Molecular and Extended Systems, MIT Fall 2004
computational chemistry course
Oviedo Quantum Chemistry Group software
Burkard Schmidt's website
Gao's Computational Chemistry class
Dave Young's topics including a first-timer's guide to Gaussian and other useful monologues
PY 502, Computational Physics (Fall 2005) Anders Sandvik, Department of Physics, Boston University'
The CCCBDB contains links to Experimental and computational thermochemical data for a selected set of 684 gas-phase atoms and molecules, and has some nice resources like a glossary and A brief description of the thermochemical quantities and methods.
Computational Chemistry Wiki Contains computational results for selected molecules
