Ghemical is a computational chemistry software package written in C++ and released under the GNU General Public License.[2] The program has graphical user interface based on GTK+2 and supports quantum mechanical and molecular mechanic models, with geometry optimization, molecular dynamics, and a large set of visualization tools. Ghemical relies on external code to provide the quantum-mechanical calculations — MOPAC provides the semi-empirical MNDO, MINDO, AM1, and PM3 methods, and MPQC methods based on Hartree–Fock calculations.
 A screenshot of Ghemical 3.0.0 | |
| Developer(s) | Ghemical authors |
|---|---|
| Initial release | 11 April 2000[1] |
| Repository | |
| Written in | C++ |
| Operating system | Unix-like |
| Available in | ? |
| Type | Computational chemistry |
| License | GPL |
| Website | http://bioinformatics.org/ghemical |
The chemical expert system is based on OpenBabel, which provides basis functionality like atom typing, rotamer generation and import/export of chemical file formats.
See also
edit- Open Babel — chemical expert system
- XDrawChem — 2D drawing program, also based on Open Babel
- Molecule editor
- Avogadro (software)
References
edit- ^ "[ViewVC] Annotation of: ghemical/trunk/CHANGES". bioinformatics.org.
- ^ Hassinen, Tommi; Perakyla, Mikael (June 2001). "New energy terms for reduced protein models implemented in an off-lattice force field". Journal of Computational Chemistry. 22 (12): 1229–1242. doi:10.1002/jcc.1080. S2CID 5073249.
External links
edit- Ghemical home page
- Ghemical version that interfaces GAMESS (US)
- Ghemical plugin for Bioclipse
- A Guide to Ghemical in finnish[permanent dead link] (in Finnish)
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