Ghemical

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Ghemical
Ghemical 2.0.1 screenshot.png
A screenshot of Ghemical 2.0.1.
Developer(s)Ghemical authors
Initial release?
Repository Edit this at Wikidata
Written inC++
Operating systemUnix-like
Available in?
TypeComputational chemistry
LicenseGPL
Websitehttp://bioinformatics.org/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.

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