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// Workers AI · dad joke modeWhat did Ghemical say to its bond? "You're a real attraction".

From Wikipedia, the free encyclopedia
Ghemical
DeveloperGhemical authors
Release11 April 2000; 26 years ago (2000-04-11)[1]
Stable release
2.0.0 / 2006; 20 years ago (2006)[2]
Written inC++
Operating systemUnix-like
Available in?
TypeComputational chemistry
LicenseGPL
Websitehttp://bioinformatics.org/ghemical
Repositoryhttp://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

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References

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  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.
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