Ghemical
Computational chemistry software package
From Wikipedia, the free encyclopedia
Ghemical is a computational chemistry software package written in C++ and released under the GNU General Public License.[3] 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.
| Ghemical | |
|---|---|
A screenshot of Ghemical 3.0.0 | |
| Developer | Ghemical authors |
| Initial release | 11 April 2000[1] |
| Stable release | 2.0.0
/ 2006[2] |
| Written in | C++ |
| Operating system | Unix-like |
| Available in | ? |
| Type | Computational chemistry |
| License | GPL |
| Website | http://bioinformatics.org/ghemical |
| Repository | http://bioinformatics.org/cgi-bin/cvsweb.cgi/libghemical/ |
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)
