Chemistry is at the heart of molecular sciences and involves the study of matter and the
changes it undergoes. Chemistry 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.
At a fundamental level we are all chemists
(or molecular scientists)
Each time we breathe, boil water, start a fire, 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.
This blog post focuses on selecting the best open source software for chemistry and the general field of molecular science. Hopefully there will be something for interest here for all budding chemists.
| VMD | Molecular visualization program for displaying, animating, and analyzing large biomolecular systems using 3-D graphics and built-in scripting. |
| Tomviz | Process, visualize, and analyze 3D tomographic data |
| GROMACS | Versatile package to perform molecular dynamics |
| Psi4 | Ab initio quantum chemistry software |
| GAMESS | General ab initio quantum chemistry package |
| MPQC | Computes the properties of molecules, ab initio |
| NWChem | Ab initio computational chemistry software package |
| Avogadro | Advanced molecular editor |
| PyMOL | OpenGL molecular graphics system written in Python |
| CP2K | Atomistic simulations of solid state, liquid, molecular and biological systems |
| Open Babel | Converts and manipulates chemical data files |
| Gabedit | Graphical user interface to computational chemistry packages |
| Jmol | Viewer for three-dimensional chemical structures |
| Kalzium | Full-featured chemistry application for KDE 5 (Linux) – Periodic Table |
| XDrawChem | 2D editor for chemical structures and reactions |
| MoleQueue | Abstract, manage, and coordinate the execution of tasks |
| BKChem | 2D molecule editor written in Python |
| Chemissian | Analysis tool of molecules electronic structure and spectra. |
| ORCA (Alt) | General-purpose quantum chemistry program package. |
| NAMD | Molecular dynamics code designed for high-performance simulation of large biomolecular systems. |
| CHIMERA | Program for interactive visualization and analysis of molecular structures. |
| Tinker | Suite of Molecular modeling software tools |
| NMRdb | NMR spectroscopy prediction tool. |
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