Ghemical

Ghemical is a computational chemistry software package written in C++ and released under the GNU General Public License. The program has graphical user interface based on GTK+, GTK+2 and supports quantum mechanics, quantum mechanical and molecular mechanics, 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, Austin Model 1, AM1, and PM3 (chemistry), PM3 methods, and MPQC methods based on Hartree–Fock method, 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

External links

Ghemical home page

Ghemical version
that interfaces GAMESS (US)

Ghemical plugin
for Bioclipse

A Guide to Ghemical in finnish

Computational chemistry software
Free software programmed in C++
Free chemistry software
Free educational software
Science software that uses GTK

{{Chemistry software