Ghemical - AbsoluteAstronomy.com

Ghemical is a computational chemistry

Computational chemistry

Computational chemistry is a branch of chemistry that uses principles of computer science to assist in solving chemical problems. It uses the results of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of molecules and solids...

software package written in C++

C++

C++ is a statically typed, free-form, multi-paradigm, compiled, general-purpose programming language. It is regarded as an intermediate-level language, as it comprises a combination of both high-level and low-level language features. It was developed by Bjarne Stroustrup starting in 1979 at Bell...

and released under the GNU GPL. The program has GUI

Gui

Gui or guee is a generic term to refer to grilled dishes in Korean cuisine. These most commonly have meat or fish as their primary ingredient, but may in some cases also comprise grilled vegetables or other vegetarian ingredients. The term derives from the verb, "gupda" in Korean, which literally...

based on GTK+2

GTK+

GTK+ is a cross-platform widget toolkit for creating graphical user interfaces. It is licensed under the terms of the GNU LGPL, allowing both free and proprietary software to use it. It is one of the most popular toolkits for the X Window System, along with Qt.The name GTK+ originates from GTK;...

and supports quantum mechanical

Quantum mechanics

Quantum mechanics, also known as quantum physics or quantum theory, is a branch of physics providing a mathematical description of much of the dual particle-like and wave-like behavior and interactions of energy and matter. It departs from classical mechanics primarily at the atomic and subatomic...

and molecular mechanic

Molecular mechanics

Molecular mechanics uses Newtonian mechanics to model molecular systems. The potential energy of all systems in molecular mechanics is calculated using force fields...

models, with geometry optimization, molecular dynamics, and a large set of visualization tools. Ghemical relies on external code to provide the quantum-mechanical calculations - MOPAC

MOPAC

In computational chemistry, MOPAC is a popular computer program designed to implement semi-empirical quantum chemistry algorithms, such as MINDO, MNDO, AM1, PM3, PM5, and . It was largely written in the group of Michael Dewar at University of Texas, Austin...

provides the semi-empirical MNDO

MNDO

MNDO, or Modified Neglect of Differential Overlap is a semi-empirical method for the quantum calculation of molecular electronic structure in computational chemistry. It is based on the Neglect of Differential Diatomic Overlap integral approximation. Similarly, this method replaced the earlier...

, MINDO

MINDO

MINDO, or Modified Intermediate Neglect of Differential Overlap is a semi-empirical method for the quantum calculation of molecular electronic structure in computational chemistry. It is based on the Intermediate Neglect of Differential Overlap method of John Pople. It was developed by the group...

, AM1, and PM3

PM3 (chemistry)

PM3, or Parameterized Model number 3, is a semi-empirical method for the quantum calculation of molecular electronic structure in computational chemistry. It is based on the Neglect of Differential Diatomic Overlap integral approximation....

methods, and MPQC

MPQC

MPQC is an ab initio computational chemistry software program. Three features distinguish it from other quantum chemistry programs such as GAUSSIAN and GAMESS: it is open source, has an object-oriented design, and is created from the beginning as a parallel processing program.MPQC provides...

methods based on Hartree-Fock

Hartree-Fock

In computational physics and chemistry, the Hartree–Fock method is an approximate method for the determination of the ground-state wave function and ground-state energy of a quantum many-body system....

calculations.

The chemical expert system

Expert system

In artificial intelligence, an expert system is a computer system that emulates the decision-making ability of a human expert. Expert systems are designed to solve complex problems by reasoning about knowledge, like an expert, and not by following the procedure of a developer as is the case in...

is based on OpenBabel

OpenBabel

OpenBabel is free software, a chemical expert system mainly used for converting chemical file formats. Due to the strong relationship to informatics this program belongs more to the category cheminformatics than to molecular modelling. It is available for Windows, Unix, and Mac OS...

, which provides basis functionality like atom typing, rotamer generation and import/export of chemical file format

Chemical file format

This article discusses some common molecular file formats, including usage and converting between them.-Distinguishing formats:Chemical information is usually provided as files or streams and many formats have been created, with varying degrees of documentation. The format can be found by three...

External links

Ghemical home page
Ghemical version that interfaces GAMESS (US)
GAMESS (US)
GAMESS is a computational chemistry software program that stands for General Atomic and Molecular Electronic Structure System. The original code started on October 1, 1977 as a National Resources for Computations in Chemistry project. In 1981, the code base split into GAMESS and GAMESS variants,...
Ghemical plugin for Bioclipse
Bioclipse
The Bioclipse project is a Java-based, open source, visual platform for chemo- and bioinformatics based on the Eclipse Rich Client Platform...
A Guide to Ghemical in finnish

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See also

External links