Ghemical is a

computational chemistry Computational chemistry is a branch of chemistry that uses computer simulations to assist in solving chemical problems. It uses methods of theoretical chemistry incorporated into computer programs to calculate the structures and properties of mol ...

software package written in

C++ C++ (, pronounced "C plus plus" and sometimes abbreviated as CPP or CXX) is a high-level, general-purpose programming language created by Danish computer scientist Bjarne Stroustrup. First released in 1985 as an extension of the C programmin ...

and released under the

GNU General Public License The GNU General Public Licenses (GNU GPL or simply GPL) are a series of widely used free software licenses, or ''copyleft'' licenses, that guarantee end users the freedom to run, study, share, or modify the software. The GPL was the first ...

. The program has

graphical user interface A graphical user interface, or GUI, is a form of user interface that allows user (computing), users to human–computer interaction, interact with electronic devices through Graphics, graphical icon (computing), icons and visual indicators such ...

based on GTK+2 and supports

quantum mechanical Quantum mechanics is the fundamental physical theory that describes the behavior of matter and of light; its unusual characteristics typically occur at and below the scale of atoms. Reprinted, Addison-Wesley, 1989, It is the foundation of a ...

and molecular mechanic 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 is a computational chemistry software package that implements a variety of semi-empirical quantum chemistry methods based on the neglect of diatomic differential overlap (NDDO) approximation and fit primarily for gas-phase thermochemistry ...

provides the semi-empirical

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

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 ...

, AM1, and PM3 methods, and

MPQC Massively Parallel Quantum Chemistry (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 ...

methods based on Hartree–Fock calculations. The chemical

expert system In artificial intelligence (AI), an expert system is a computer system emulating the decision-making ability of a human expert. Expert systems are designed to solve complex problems by reasoning through bodies of knowledge, represented mainly as ...

is based on

OpenBabel Open Babel is a free chemical informatics software designed to facilitate the conversion of Chemical file formats and manage molecular data. It serves as a chemical expert system, widely used in fields such as cheminformatics, molecular modelli ...

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

chemical file format A chemical file format is a type of data file which is used specifically for depicting molecular data. One of the most widely used is the chemical table file format, which is similar to ''Structure Data Format'' (SDF) files. They are text files ...

References

External links

Ghemical home page

Ghemical version
that interfaces

GAMESS (US) General Atomic and Molecular Electronic Structure System (GAMESS (US)) is computer software for computational chemistry. The original code started on October 1, 1977 as a National Resources for Computations in Chemistry project. In 1981, the code ...

Ghemical plugin
for

Bioclipse The Bioclipse project is a Java-based, open-source, visual platform for chemo- and bioinformatics based on the Eclipse Rich Client Platform (RCP). About Biclipse gained scripting functionality in 2009, and a command line version in 2021. Like ...

A Guide to Ghemical in finnish
Computational chemistry software Free software programmed in C++ Free chemistry software Free educational software Science software that uses GTK {{Chemistry software

See also

References

External links