Package: ghemical (2.99.2-1)

[ Source: ghemical  ]

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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Architecture	Package Size	Installed Size	Files
amd64	1,866.4 kB	3,124.0 kB	[list of files]
armel	1,846.2 kB	3,036.0 kB	[list of files]
i386	1,851.9 kB	3,080.0 kB	[list of files]
ia64	1,939.8 kB	3,640.0 kB	[list of files]
kfreebsd-amd64	1,861.9 kB	2,802.0 kB	[list of files]
kfreebsd-i386	1,852.0 kB	2,754.0 kB	[list of files]
mips	1,849.7 kB	3,248.0 kB	[list of files]
mipsel	1,841.6 kB	3,232.0 kB	[list of files]
powerpc	1,871.1 kB	3,120.0 kB	[list of files]
s390	1,847.8 kB	3,076.0 kB	[list of files]
sparc	1,859.8 kB	3,076.0 kB	[list of files]