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Pakket: ghemical (3.0.0-4)

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

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Pakket downloaden voor alle beschikbare platforms
Platform Pakketgrootte Geïnstalleerde grootte Bestanden
amd64 1.772,1 kB2.759,0 kB [overzicht]
arm64 1.750,5 kB2.714,0 kB [overzicht]
armhf 1.742,6 kB2.538,0 kB [overzicht]
i386 1.779,1 kB2.758,0 kB [overzicht]