Package: ghemical (2.95-3)

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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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arm	1,827.5 kB	2544 kB	[list of files]
armel	1,781.6 kB	2824 kB	[list of files]
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i386	1,797.4 kB	2888 kB	[list of files]
ia64	1,885.7 kB	3432 kB	[list of files]
mips	1,785.5 kB	3024 kB	[list of files]
mipsel	1,806.2 kB	3096 kB	[list of files]
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s390	1,796.0 kB	2900 kB	[list of files]
sparc	1,812.1 kB	2896 kB	[list of files]