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[ 原始碼: ghemical  ]

套件: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**.

標籤: 領域: 化學, 實做語言: C++, 使用者介面: interface::3d, interface::graphical, X 視窗系統, 角色: 程式, 應用程式集: suite::gnome, uitoolkit::gtk, Purpose: 編輯, 學習, use::viewing, works-with::3dmodel, X 視窗系統: 應用程式

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