Package: ghemical (3.0.0-5 and others) [debports]
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- Homepage [bioinformatics.org]
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GNOME molecular modelling environment
Ghemical is a computational chemistry software package written in C++. It has a graphical user interface and it supports both quantum- mechanics (semi-empirical) models and molecular mechanics models. Geometry optimization, molecular dynamics and a large set of visualization tools using OpenGL are currently available.
Ghemical relies on external code to provide the quantum-mechanical calculations. Semi-empirical methods MNDO, MINDO/3, AM1 and PM3 come from the MOPAC7 package (Public Domain), and are included in the package. The MPQC package is used to provide ab initio methods: the methods based on Hartree-Fock theory are currently supported with basis sets ranging from STO-3G to 6-31G**.
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Download ghemical
| Architecture | Version | Package Size | Installed Size | Files |
|---|---|---|---|---|
| riscv64 (unofficial port) | 3.0.0-5+b3 | 1,766.6 kB | 2,691.0 kB | [list of files] |