Avogadro 0.9.5
Avogadro 0.9.5 Ranking & Summary
Avogadro 0.9.5 description
Avogadro is a free and open source advanced molecular editor designed for cross-platform use in molecular modeling, computational chemistry, bioinformatics, materials science, and related areas. It offers flexible rendering and a powerful plugin architecture.
The main concept behind Avogadro is to enable a strong framework for molecular visualization and editing. Each community has their own needs and goals for an ideal tool.
So Avogadro seeks to allow users to easily provide their own scripts and plugins for rendering, commands, tools... etc.
Avogadro is based on top of existing chemistry software, including Open Babel. In the future, it will offer strong scripting abilities to allow for automated demos, submission of calculations to local computational resources, and user-defined customization.
NOTE: This release is an early beta release and is intended to gain feedback and interest in the project.
Main features:
- Cross-platform molecular builder/editor.
- Plugin architecture for developers, including rendering, interactive tools, commands, and Python scripts.
- Built-in molecular mechanics (including MMFF94 and UFF).
- Input generation for Gaussian and GAMESS-US, with more packages to come.
- Support for crystallographic unit cells.
- Visualization of iso surfaces and orbitals, including Gaussian cubes, OpenDX, and Gaussian fchk files.
- Translations into French and German.
System requirements:
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- OpenBabel 2.2.0 or later.
- Eigen 2.0.0 Beta 3 or later.
Enhancements
- General
- More build system improvements - external plugins can easily be built against libavogadro on Linux and Mac.
- Includes a standard Mac "app bundle" -- completely relocatable disk image
- Added a check for updated versions of Avogadro on the network (e.g., when 0.9.6 or 1.0 is released)
- Includes improved translations and localization, including localized numbers everywhere and a full translation in Indonesian
- More bugs found and fixed.
- Interface
- Updated interface allows more screen space for drawing / viewing
- Tools moved to a new toolbar
- Tool and Display Settings appear on demand
- Updated keyboard shortcuts for switching tools
- Keyboard shortcuts for switching elements in the Draw tool: type the element symbol (e.g., Fe for iron)
- Visual cues can now be disabled for the navigation tool
- Moved "insert fragment" to Build menu
- Rendering
- Significantly improved protein "Cartoon" display type
- Added a custom color option
- Display of forces from geometry optimization is fixed (was broken in previous 0.9 releases)
- Extensions
- Added "Insert Peptide" builder for oligopeptides.
- Added visualization of NMR spectra.
- Atom, bond, angle, and torsion property tables now allow editing. This means you can now set a bond length, angle or dihedral exactly.
- Allow sorting of property tables for each column.
- Improved vibration plugin, fixing many bugs, and smoothing the animation.
- Added syntax highlighting for GAMESS-US.
- Now can run local Gaussian 03 jobs.
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