20 Best Free and Open Source Linux Chemistry Tools

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.

Ratings chart for the best free and open source Chemistry software

Click the links in the table below to learn more about each tool.

Chemistry Tools
GROMACSVersatile package to perform molecular dynamics
tomvizProcess, visualize, and analyze 3D tomographic data
Psi4Ab initio quantum chemistry software
NWChemAb initio computational chemistry software package
PyMOLOpenGL molecular graphics system written in Python
CP2KAtomistic simulations of solid state, liquid, molecular and biological systems
LAMMPSClassical molecular dynamics simulator
GAMESSGeneral ab initio quantum chemistry package
AvogadroAdvanced molecular editor
GabeditGraphical user interface to computational chemistry packages
OpenMMHigh-performance toolkit for molecular simulation
Open BabelConverts and manipulates chemical data files
MPQCComputes the properties of molecules, ab initio
JmolViewer for three-dimensional chemical structures
KalziumFull-featured chemistry application for KDE 5
XDrawChem2D editor for chemical structures and reactions
OracOpenMP/MPI molecular dynamics engine to simulate solvated biomolecules
MoleQueueAbstract, manage, and coordinate the execution of tasks
BKChem2D molecule editor written in Python
MDynaMixGeneral purpose molecular dynamics

This article has been revamped in line with our recent announcement.

Best Free and Open Source SoftwareRead 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.
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