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[ Source: ghemical  ]

Package: ghemical (3.0.0-5 and others)

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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

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Download ghemical

Download for all available architectures
Architecture Version Package Size Installed Size Files
alpha (unofficial port) 3.0.0-5+b3 1,767.2 kB2,828.0 kB [list of files]
amd64 3.0.0-5+b2 1,776.8 kB2,772.0 kB [list of files]
arm64 3.0.0-5+b2 1,754.5 kB2,727.0 kB [list of files]
armel 3.0.0-5+b2 1,746.3 kB2,660.0 kB [list of files]
armhf 3.0.0-5+b3 1,742.3 kB2,558.0 kB [list of files]
hppa (unofficial port) 3.0.0-5+b2 1,772.5 kB2,723.0 kB [list of files]
i386 3.0.0-5+b2 1,783.3 kB2,771.0 kB [list of files]
ia64 (unofficial port) 3.0.0-5+b1 1,804.4 kB3,228.0 kB [list of files]
m68k (unofficial port) 3.0.0-5+b2 1,749.4 kB2,715.0 kB [list of files]
mips64el 3.0.0-5+b2 1,748.1 kB2,834.0 kB [list of files]
ppc64 (unofficial port) 3.0.0-5+b2 1,776.8 kB2,948.0 kB [list of files]
ppc64el 3.0.0-5+b2 1,776.3 kB2,875.0 kB [list of files]
riscv64 (unofficial port) 3.0.0-5+b3 1,766.6 kB2,691.0 kB [list of files]
s390x 3.0.0-5+b2 1,754.1 kB2,771.0 kB [list of files]
sh4 (unofficial port) 3.0.0-5 1,778.1 kB2,670.0 kB [list of files]
sparc64 (unofficial port) 3.0.0-5+b2 1,749.7 kB2,779.0 kB [list of files]
x32 (unofficial port) 3.0.0-5+b2 1,765.1 kB2,678.0 kB [list of files]