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[ Source: ghemical  ]

Package: ghemical (3.0.0-1 and others)

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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**.

Tags: Field: Chemistry, Implemented in: C++, User Interface: Three-Dimensional, interface::x11, role::program, Application Suite: GNOME, Interface Toolkit: GTK, Purpose: use::editing, use::viewing, Works with: 3D Model, X Window System: Application

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Download for all available architectures
Architecture Version Package Size Installed Size Files
amd64 3.0.0-1 1,888.5 kB2,769.0 kB [list of files]
armel 3.0.0-1+b1 1,878.7 kB2,680.0 kB [list of files]
armhf 3.0.0-1 1,864.4 kB2,588.0 kB [list of files]
i386 3.0.0-1 1,887.4 kB2,746.0 kB [list of files]
ia64 3.0.0-1 1,975.0 kB3,128.0 kB [list of files]
kfreebsd-amd64 3.0.0-1 1,886.8 kB2,635.0 kB [list of files]
kfreebsd-i386 3.0.0-1 1,884.4 kB2,612.0 kB [list of files]
mips 3.0.0-1+b1 1,872.2 kB2,745.0 kB [list of files]
mipsel 3.0.0-1+b1 1,865.9 kB2,745.0 kB [list of files]
powerpc 3.0.0-1 1,898.3 kB2,734.0 kB [list of files]
s390 3.0.0-1+b1 1,888.2 kB2,732.0 kB [list of files]
s390x 3.0.0-1+b1 1,907.9 kB2,817.0 kB [list of files]
sparc 3.0.0-1+b1 1,879.6 kB2,713.0 kB [list of files]