Ghemical
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| Ghemical | |
 A screenshot of Ghemical 2.0.1. |
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| Maintainer: | Ghemical authors |
| Stable release: | Template:Latest stable release/Ghemical [+/-] |
| Preview release: | Template:Latest preview release/Ghemical [+/-] |
| OS: | Unix-like |
| Use: | Computational chemistry |
| License: | GPL |
| Website: | http://bioinformatics.org/ghemical |
Ghemical is a computational chemistry software package written in C++ and released under the GNU GPL. The program has GUI 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.
[edit] See also
[edit] External links
- Ghemical home page
- Ghemical version that interfaces GAMESS (US)
- Ghemical plugin for Bioclipse
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