Ghemical

Ghemical

A screenshot of Ghemical 2.0.1.
Developer(s) Ghemical authors
Initial release ?
Written in C++
Operating system Unix-like
Available in ?
Type Computational chemistry
License GPL
Website http://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.

See also

External links


This article is issued from Wikipedia - version of the Saturday, March 14, 2015. The text is available under the Creative Commons Attribution/Share Alike but additional terms may apply for the media files.