Ghemical

Last updated
Ghemical
Developer Ghemical authors
Initial release11 April 2000;25 years ago (2000-04-11) [1]
Stable release
2.0.0 / 2006;19 years ago (2006) [2]
Repository http://bioinformatics.org/cgi-bin/cvsweb.cgi/libghemical/
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. [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.

Contents

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. ↑ "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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