Gabedit is a
graphical user interface
The GUI ( "UI" by itself is still usually pronounced . or ), graphical user interface, is a form of user interface that allows users to interact with electronic devices through graphical icons and audio indicator such as primary notation, inste ...
to
GAMESS (US)
General Atomic and Molecular Electronic Structure System (GAMESS (US)) is computer software for computational chemistry program. The original code started on October 1, 1977 as a National Resources for Computations in Chemistry project. In 1981, t ...
,
Gaussian
Carl Friedrich Gauss (1777–1855) is the eponym of all of the topics listed below.
There are over 100 topics all named after this German mathematician and scientist, all in the fields of mathematics, physics, and astronomy. The English eponymo ...
,
MOLCAS
MOLCAS is an ab initio computational chemistry program, developed as a joint project by a number of international institutes. MOLCAS is developed by scientists to be used by scientists. It is not primarily a commercial product and it is not sol ...
,
MOLPRO
MOLPRO is a software package used for accurate ''ab initio'' quantum chemistry calculations. It is developed by Peter Knowles at Cardiff University and Hans-Joachim Werner at Universität Stuttgart in collaboration with other authors.
The emphasi ...
,
MPQC,
OpenMopac,
PC GAMESS
Firefly, formerly named PC GAMESS, is an ab initio computational chemistry program for Intel-compatible x86, x86-64 processors based on GAMESS (US) sources. However, it has been mostly rewritten (60-70% of the code), especially in platform-spe ...
,
ORCA
The orca or killer whale (''Orcinus orca'') is a toothed whale belonging to the oceanic dolphin family, of which it is the largest member. It is the only Extant taxon, extant species in the genus ''Orcinus'' and is recognizable by its black ...
and
Q-Chem
Q-Chem is a general-purpose electronic structure package featuring a variety of established and new methods implemented using innovative algorithms that enable fast calculations of large systems on various computer architectures, from laptops and ...
computational chemistry
Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of m ...
packages.
Major features
* Builds molecules by atom, ring, group, amino acid and nucleoside.
* Creates an input file for
computational chemistry
Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of m ...
packages.
* Reads output from the ab initio packages, and supports a number of other formats.
* Displays
molecular orbitals
In chemistry, a molecular orbital is a mathematical function describing the location and wave-like behavior of an electron in a molecule. This function can be used to calculate chemical and physical properties such as the probability of findin ...
or
electron density
In quantum chemistry, electron density or electronic density is the measure of the probability of an electron being present at an infinitesimal element of space surrounding any given point. It is a scalar quantity depending upon three spatial va ...
as contour plots or 3D grid plots and output to a number of graphical formats.
* Animates molecular vibrations, contours, isosurfaces and rotation.
See also
*
List of molecular graphics systems
This is a list of notable software systems that are used for visualizing macromolecules.
Key
The tables below indicate which types of data can be visualized in each system:
See also
* Biological data visualization
* Comparison of nucleic ...
*
PC GAMESS
Firefly, formerly named PC GAMESS, is an ab initio computational chemistry program for Intel-compatible x86, x86-64 processors based on GAMESS (US) sources. However, it has been mostly rewritten (60-70% of the code), especially in platform-spe ...
*
ORCA
*
Quantum chemistry computer programs
Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT ...
*
SAMSON
Samson (; , '' he, Šīmšōn, label= none'', "man of the sun") was the last of the judges of the ancient Israelites mentioned in the Book of Judges (chapters 13 to 16) and one of the last leaders who "judged" Israel before the institution o ...
External links
Gabedit official website
Computational chemistry software
Science software that uses GTK
Free chemistry software
Chemistry software for Linux
{{Chemistry software