Ghemical

Ghemical is a computational chemistry software package written in C++ and released under the GNU General Public License.[2] 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.

Ghemical
Developer(s)Ghemical authors
Initial release11 April 2000 (2000-04-11)[1]
Repository
Written inC++
Operating systemUnix-like
Available in?
TypeComputational chemistry
LicenseGPL
Websitehttp://bioinformatics.org/ghemical

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

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


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