Avogadro 1.1.0

Avogadro is an easy to use molecular editor designed to help you in computational chemistry, bioinformatics or materials science.

Avogadro is built as a strong framework for molecular editing and visualization. It allows users to create their own plugins and script for various commands, tools or rendering.

Avogadro is built on top of multiple chemistry applications.

Here are some key features of "Avogadro":

· 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.

Requirements:

· CMake 2.4.7 or later.
· Qt 4.4.0 or later.
· OpenBabel 2.2.0 or later.
· Eigen 2.0.0 Beta 3 or later.

What's New in This Release: [ read full changelog ]

A new Crystallography extension provides significantly improved functionality for dealing with crystal structures, including:
· Perception of space groups
· Adjusting coordinates by "symmetrizing" them
· Fractional coordinate editing
· Scaling unit cells by volume
· Reducing to a primitive unit cell
· Viewing along Miller planes
· Generating surfaces and slabs with arbitrary Miller planes

A new crystal library, ("Import -> Crystal") including over 480 files across 20 types of crystals:
· All elements
· Common oxides, sulfides, III-V semiconductors, etc
· Most common structure types

New builder options:
· Invert chirality
· Nanotube builder based on TubeGen
· Enlarged fragment library (over 380 fragments, 76% increase!)

New Orbital window:
· Allows easy selection of particular orbitals (by number or energy) for surface rendering
· Display of orbital energies (where supported)
· ...