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+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.

Computational chemistry software package

Ghemical
A screenshot of Ghemical 3.0.0
Developer	Ghemical authors
Initial release	11 April 2000; 26 years ago (2000-04-11)[1]
Stable release	2.0.0 / 2006; 20 years ago (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/

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.

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]

1. ^ "[ViewVC] Annotation of: ghemical/trunk/CHANGES". bioinformatics.org.
2. ^ "gchemical". bioinformatics.org.
3. ^ 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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