Gabedit is a graphical user interface to Gamess-US, Gaussian, Molcas, Molpro, MPQC, PCGamess and Q-Chem computational chemistry packages.
It can display a variety of calculation results including support for most major molecular file formats. The advanced ‘Molecule Builder’ allows users to rapidly sketch in molecules and examine them in 3D.
Graphics can be exported to various formats, including animations.
Key Features
- Creates input file for GAMESS(US), GAUSSIAN, MOLCAS, MOLPRO, MPQC, OpenMopac, PCGamess and Q-Chem.
- Graphically display a variety of Gamess-US, Gaussian, Molcas, Molpro, MPQC, OpenMopac, PCGamess, Q-Chem and (partially) ADF calculation results, including the following:
- Molecular orbitals.
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- Surfaces from the electron density, electrostatic potential, NMR shielding density, and other properties.
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- Surfaces may be displayed in solid, translucent and wire mesh modes. they are can be colorcoded by a separate property.
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- Contours (colorcoded), Planes colorcoded, Dipole. XYZ axes and the principal axes of the molecule.
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- Animation of the normal modes corresponding to vibrational frequencies.
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- Animation of the rotation of geometry, surfaces, contours, planes colorcoded, xyz and the principal axes of the molecule.
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- Animation of contours, Animation of planes colorcoded.
- Displays UV-Vis, IR and Raman computed spectra.
- Generates a povray file for geometry (including hydrogen’s bond),surfaces (including colorcoded surfaces), contours, planes colorcoded.
- Automatically generate a series of pictures for animation (vibration, geometry convergence, rotation, contours, planes colorcoded).
- Simulated Annealing with Molecular Dynamics is implemented in Gabedit (using Amber 99 molecular mechanics parameters).
- Save images in BMP, JPEG, PNG, PPM and PS formats.
- Read the orbitals from GENNBO files.
- NWChem support.
- Computing of pair radial distribution.
- RMSD tool.
- Reading dipoles from a ADMP output file and computing of the auto correlation dipole function.
- DFT (Discret Fourier transform) tool added to XYPlot window.
Website: gabedit.sourceforge.net
Support: Manual
Developer: Abdul-Rahman Allouche
License: BSD License
Gabedit is written in C. Learn C with our recommended free books and free tutorials.
Related Software
| Chemistry Tools | |
|---|---|
| GROMACS | Versatile package to perform molecular dynamics |
| tomviz | Process, visualize, and analyze 3D tomographic data |
| Psi4 | Ab initio quantum chemistry software |
| NWChem | Ab initio computational chemistry software package |
| PyMOL | OpenGL molecular graphics system written in Python |
| LAMMPS | Classical molecular dynamics simulator |
| CP2K | Atomistic simulations of solid state, liquid, molecular and biological systems |
| RDKit | Cheminformatics and machine-learning software |
| GAMESS | General ab initio quantum chemistry package |
| Avogadro | Advanced molecular editor |
| OpenMM | High-performance toolkit for molecular simulation |
| Gabedit | Graphical user interface to computational chemistry packages |
| Open Babel | Converts and manipulates chemical data files |
| Jmol | Viewer for three-dimensional chemical structures |
| pyscf | Quantum chemistry framework |
| Kalzium | Full-featured chemistry application for KDE 5 |
| Ketcher | Web-based chemical structure editor |
| XDrawChem | 2D editor for chemical structures and reactions |
| Cantera | Chemical kinetics, thermodynamics, and transport tool suite |
| Orac | OpenMP/MPI molecular dynamics engine to simulate solvated biomolecules |
| JChemPaint | Chemical 2D structure editor |
| MPQC | Computes the properties of molecules, ab initio |
| Indigo | Universal cheminformatics toolkit for working with molecules and reactions |
| GPAW | Python package for density-functional theory calculations |
| DFTB+ | General package for performing fast atomistic calculations |
| BKChem | 2D molecule editor written in Python |
| MDynaMix | General purpose molecular dynamics |
| ChemCanvas | 2D chemical drawing tool |
| MoleQueue | Abstract, manage, and coordinate the execution of tasks |
Read our verdict in the software roundup.
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