Package: ghemical (3.0.0-4)

[ Source: ghemical  ]

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: interface::3d, interface::graphical, X Window System, Role: Program, Application Suite: suite::gnome, uitoolkit::gtk, Purpose: Editing, Learning, use::viewing, works-with::3dmodel, X Window System: Application

Other Packages Related to ghemical

• dep: libc6 (>= 2.4)

  GNU C Library: Shared libraries
  also a virtual package provided by libc6-udeb

• dep: libgcc1 (>= 1:3.0)

  GCC support library

• dep: libgdk-pixbuf2.0-0 (>= 2.22.0)

  GDK Pixbuf library

• dep: libghemical5v5

  Molecular Modelling Library

• dep: libgl1

  Vendor neutral GL dispatch library -- legacy GL support

• dep: libglade2-0 (>= 1:2.6.4-2~)

  library to load .glade files at runtime

• dep: libglib2.0-0 (>= 2.31.8)

  GLib library of C routines

• dep: libglu1-mesa

  Mesa OpenGL utility library (GLU)

  or libglu1

  virtual package provided by libglu1-mesa

• dep: libgtk2.0-0 (>= 2.8.0)

  GTK+ graphical user interface library

• dep: libgtkglext1

  OpenGL Extension to GTK+ (shared libraries)

• dep: liboglappth2

  Oglappth Library

• dep: libopenbabel5

  Chemical toolbox library

• dep: libpango-1.0-0 (>= 1.14.0)

  Layout and rendering of internationalized text

• dep: libstdc++6 (>= 5.2)

  GNU Standard C++ Library v3

• dep: mpqc

  Massively Parallel Quantum Chemistry Program

• rec: xfonts-100dpi

  100 dpi fonts for X

  or xfonts-75dpi

  75 dpi fonts for X

  or xfonts-100dpi-transcoded

  100 dpi fonts for X (transcoded from ISO 10646-1)

  or xfonts-75dpi-transcoded

  75 dpi fonts for X (transcoded from ISO 10646-1)

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Architecture	Package Size	Installed Size	Files
i386	1,779.1 kB	2,758.0 kB	[list of files]