Chemistry is the study of matter and the changes it undergoes. It is an extremely vivacious science which deals with a molecular scale and atomic interpretation of the world we live in, helping us to understand that world. Chemistry is regarded as the central science, given its close links with physics and engineering, with biology and medicine, and with geology and earth science.
There are a number of different branches of chemistry. These include organic chemistry which studies the structure, properties, reactions, and composition of carbon-based compounds, and inorganic chemistry which deals with non-carbon compounds. Another important subdiscipline is physical chemistry which deals with the relations between the physical properties of substances and their chemical formations studying, in particular, atomic, subatomic, macroscopic, and particulate phenomena in chemical systems.
Chemistry is found in many different areas including all spheres of industry, research, teaching, forensic science, public health and much more. Moreover, at a fundamental level we are all chemists. Each time we breathe, boil a kettle, or strike a match, a chemical reaction takes place. We develop and function as a consequence of chemical processes taking place in our body. Chemistry therefore plays a significant role in everyone’s lives.
Science really prospers and advances when individuals share the results of their experiments with others in the scientific community. There is a certain logic that scientific software should therefore be released under an open source license. This article focuses on selecting the best open source software for chemistry. Hopefully there will be something for interest here for all budding chemists.
So, let’s explore the 12 chemistry tools at hand. For each application we have compiled its own portal page, providing a screenshot of the software in action, a full description with an in-depth analysis of its features, together with links to relevant resources and reviews.
| Chemistry Tools | |
| GAMESS | General ab initio quantum chemistry package |
| NWChem | Ab initio computational chemistry software package |
| Avogadro | Advanced molecular editor |
| Gabedit | Graphical user interface to computational chemistry packages |
| MPQC | Computes the properties of molecules, ab initio |
| Jmol | Viewer for three-dimensional chemical structures |
| MOSCITO | Performs molecular dynamics simulations of rigid and/or flexible molecules |
| Kalzium | Full-featured chemistry application for KDE 4 |
| PyMOL | OpenGL molecular graphics system written in Python |
| Open Babel | Converts and manipulates chemical data files |
| BKChem | 2D molecule editor written in Python |
| PSI4 | An open-source suite of ab initio quantum chemistry programs |