Package: ghemical (2.98-2 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	2.98-2	1,833.8 kB	3084 kB	[list of files]
amd64	2.98-2	1,806.7 kB	2916 kB	[list of files]
armel	2.98-2	1,786.6 kB	2828 kB	[list of files]
hppa	2.98-2	1,826.9 kB	2904 kB	[list of files]
hurd-i386	2.98-2	1,785.6 kB	2860 kB	[list of files]
i386	2.98-2	1,793.0 kB	2868 kB	[list of files]
ia64	2.98-2	1,880.6 kB	3412 kB	[list of files]
m68k (unofficial port)	2.98-2	1,774.2 kB	2860 kB	[list of files]
mips	2.98-2	1,790.7 kB	3032 kB	[list of files]
mipsel	2.95-3+b1	1,783.8 kB	3024 kB	[list of files]
powerpc	2.98-2	1,811.4 kB	2908 kB	[list of files]
s390	2.98-2	1,789.0 kB	2868 kB	[list of files]
sparc	2.98-2	1,802.8 kB	2864 kB	[list of files]