Package: ghemical (2.99.2-1 and others)

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A 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, X Window System, Role: Program, Application Suite: GNOME, Interface Toolkit: GTK, Purpose: Editing, Data Visualization, Works with: 3D Model, X Window System: Application

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Download ghemical

Download for all available architectures
Architecture	Version	Package Size	Installed Size	Files
alpha	2.99.2-1	1,889.2 kB	3284 kB	[list of files]
amd64	2.99.2-1	1,866.4 kB	3124 kB	[list of files]
armel	2.99.2-1	1,846.2 kB	3036 kB	[list of files]
hppa	2.99.2-1	1,886.3 kB	3116 kB	[list of files]
hurd-i386	2.99.2-1	1,844.4 kB	3068 kB	[list of files]
i386	2.99.2-1	1,851.9 kB	3080 kB	[list of files]
ia64	2.99.2-1	1,939.8 kB	3640 kB	[list of files]
kfreebsd-amd64	2.99.2-1	1,861.9 kB	2802 kB	[list of files]
kfreebsd-i386	2.99.2-1	1,852.0 kB	2754 kB	[list of files]
m68k (unofficial port)	2.98-2	1,774.2 kB	2860 kB	[list of files]
mips	2.99.2-1	1,849.7 kB	3248 kB	[list of files]
mipsel	2.95-3+b1	1,783.8 kB	3024 kB	[list of files]
powerpc	2.99.2-1	1,871.1 kB	3120 kB	[list of files]
s390	2.99.2-1	1,847.8 kB	3076 kB	[list of files]
sparc	2.99.2-1	1,859.8 kB	3076 kB	[list of files]