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.
Here’s our verdict of the featured software.
Click the links in the table below to learn more about each tool.
| Chemistry Tools | |
|---|---|
| GROMACS | Versatile package to perform molecular dynamics |
| tomviz | Process, visualize, and analyze 3D tomographic data |
| Psi4 | Ab initio quantum chemistry software |
| NWChem | Ab initio computational chemistry software package |
| PyMOL | OpenGL molecular graphics system written in Python |
| CP2K | Atomistic simulations of solid state, liquid, molecular and biological systems |
| LAMMPS | Classical molecular dynamics simulator |
| GAMESS | General ab initio quantum chemistry package |
| Avogadro | Advanced molecular editor |
| Gabedit | Graphical user interface to computational chemistry packages |
| OpenMM | High-performance toolkit for molecular simulation |
| Open Babel | Converts and manipulates chemical data files |
| MPQC | Computes the properties of molecules, ab initio |
| Jmol | Viewer for three-dimensional chemical structures |
| Kalzium | Full-featured chemistry application for KDE 5 |
| XDrawChem | 2D editor for chemical structures and reactions |
| Orac | OpenMP/MPI molecular dynamics engine to simulate solvated biomolecules |
| MoleQueue | Abstract, manage, and coordinate the execution of tasks |
| BKChem | 2D molecule editor written in Python |
| MDynaMix | General purpose molecular dynamics |
This article has been revamped in line with our recent announcement.
We will add periodic-table-cli to this roundup at the next update.
 Read our complete collection of recommended free and open source software. Our curated compilation covers all categories of software. The software collection forms part of our series of informative articles for Linux enthusiasts. There are hundreds of in-depth reviews, open source alternatives to proprietary software from large corporations like Google, Microsoft, Apple, Adobe, IBM, Cisco, Oracle, and Autodesk. There are also fun things to try, hardware, free programming books and tutorials, and much more. |