Ghemical

Infobox Software
name = Ghemical



caption = A screenshot of Ghemical 2.0.1.
developer = [http://bioinformatics.org/ghemical/ghemical/authors.html Ghemical authors]
released = ?
frequently_updated = yes
programming language = C++
operating system = Unix-like
language = ?
genre = Computational chemistry
license = GPL
website = [http://bioinformatics.org/ghemical http://bioinformatics.org/ghemical]

Ghemical is a computational chemistry software package written in C++ and released under the GNU GPL. The program has GUI 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.

ee also

* OpenBabel - chemical expert system
* XDrawChem - 2D drawing program, also based on OpenBabel

External links

* [http://bioinformatics.org/ghemical Ghemical home page]
* [http://www.uiowa.edu/%7Eghemical/ Ghemical version] that interfaces GAMESS (US)
* [http://wiki.bioclipse.net/index.php?title=Ghemical_plugin Ghemical plugin] for Bioclipse
* [http://www.linuxkouluun.fi/index.php?option=com_content&task=view&id=78&Itemid=10 A Guide to Ghemical in finnish] fi