Ghemical
 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 |
Ghemicalis acomputational chemistrysoftware package written inC++and released under theGNU General Public License.[2]The program hasgraphical user interfacebased onGTK+2and supportsquantum mechanicalandmolecular mechanicmodels, with geometry optimization, molecular dynamics, and a large set of visualization tools. Ghemical relies on external code to provide the quantum-mechanical calculations —MOPACprovides the semi-empiricalMNDO,MINDO,AM1,andPM3methods, andMPQCmethods based onHartree–Fockcalculations.
The chemicalexpert systemis based onOpenBabel,which provides basis functionality like atom typing, rotamer generation and import/export ofchemical file formats.
See also
[edit]- Open Babel— chemical expert system
- XDrawChem— 2D drawing program, also based onOpen 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.S2CID5073249.
External links
[edit]- Ghemical home page
- Ghemical versionthat interfacesGAMESS (US)
- Ghemical pluginforBioclipse
- A Guide to Ghemical in finnish[permanent dead link](in Finnish)
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| Xfce | |||||||||||||||
| LXDE | |||||||||||||||
| Graphical shells | |||||||||||||||
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