Ghemical
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Developer(s) | Ghemical authors |
---|---|
Initial release | ? |
Written in | C++ |
Operating system | Unix-like |
Available in | ? |
Type | Computational chemistry |
License | GPL |
Website | http://bioinformatics.org/ghemical |
Ghemical is a computational chemistry software package written in C++ and released under the GNU General Public License.[1] 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.
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
- Open Babel — chemical expert system
- XDrawChem — 2D drawing program, also based on Open Babel
- Molecule editor
- Avogadro (software)
References
- ^ 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.
External links
- Ghemical home page
- Ghemical version that interfaces GAMESS (US)
- Ghemical plugin for Bioclipse
- A Guide to Ghemical in finnish[permanent dead link] (in Finnish)
Categories:
- All articles with dead external links
- Articles with dead external links from December 2019
- Articles with permanently dead external links
- Articles with Finnish-language sources (fi)
- Computational chemistry software
- Free software programmed in C++
- Free chemistry software
- Free educational software
- Science software that uses GTK
- All stub articles
- Theoretical chemistry stubs