Software
From WikidChem
What is Computational Chemistry?
This list focuses on free software that is useful to chemistry students and teachers.
Contents |
[edit] Chemistry Software
[edit] Structure drawing
[edit] Small molecule visualization
Crystallographic Database Free Software
[edit] Macromolecule visualization
[edit] Electronic structure
[edit] Molecular dynamics
[edit] Data Visualization
- The free, scriptable Gnuplot software is capable of creating presentation-grade quality output, as can be seen at the blog Gnuplot Tricks or, more concisely, at the web page Impossible gnuplot graphs.
- The Dislin package by the German Max-Planck-Gesellschaft is a graphical library for scientific data presentation that can be called from a variety of programming environments, including perl scripts, and is free for non-commercial use.
[edit] Web directories
MM, MC and MD (Open Directory Project)
[edit] Miscellaneous
Center de Biophysique Moleculaire
[edit] Text Editors
A nice Emacs guide for beginners
Vim - the most popular Vi clone, typically found in all Linux systems.
Textpad - good shareware editor for Windows.
[edit] Programming
An 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
Gnu Debug debugger
[edit] Operating systems
An overview with an emphasis on academic computing; includes lots of intros and FAQs as well as a referece card.
The beginners area of linuxgeek.net
A one page linux manual (pdf download)
A collection of UNIX tipsheets from University of Alabama.
[edit] Other utilities
Latex the Wikibook.
Short introduction to LaTeX from CTAN.
A colleciton of LaTeX tutorials.
TeX for the Impatient contents pdf.
[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
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
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.
